3601085
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255
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6.3301
4.5981
7.1962
3.732
5.4641
5.4641
4.5981
6.3301
7.1962
3.732
8.0622
2.866
5.4641
5.4641
4.5981
4.5981
6.3301
6.3301
4.5981
6.3301
8.0622
2.866
3.732
7.1962
8.9282
2
8.9282
2
4.0611
4.0611
6.8671
6.8671
4.9272
6.001
5.7932
5.135
7.7331
3.1951
3.0781
3.4766
7.8501
7.4516
2.3291
8.5991
1.4631
9.4651
1.4631
2.5369
9.4651
8.3913
5.5
-5.5
2
-2
-2
2
-3.5
3.5
4
-4
5.5
-5.5
1
-1
0.5
-0.5
0.5
-0.5
-2.5
2.5
6.5
-6.5
-5
5
7
-7
8
-8
0.81
-0.81
0.81
-0.81
2.31
-2.31
3.81
-3.81
3.69
-3.69
-7.0826
-6.3923
7.0826
6.3923
-5.19
5.19
-6.69
6.69
-8.31
-8.31
8.31
8.31
8
8
8
8
8
8
13
13
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18
16
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
529
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BF000600000000000000000000000000000000000300000000000000000010000001E04180000000808C1100431C082E200008C002442500082000021020B0EA880086488882022C0919184200870940248C8271000000000008000000000000001000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(allylcarbamothioylamino)-3-[4-[(allylcarbamothioylamino)carbamoylamino]phenyl]urea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[4-[[oxo-[[(prop-2-enylamino)-sulfanylidenemethyl]hydrazo]methyl]amino]phenyl]-3-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]urea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(prop-2-enylcarbamothioylamino)-3-[4-[(prop-2-enylcarbamothioylamino)carbamoylamino]phenyl]urea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(prop-2-enylcarbamothioylamino)-3-[4-[(prop-2-enylcarbamothioylamino)carbamoylamino]phenyl]urea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(allylthiocarbamoylamino)-3-[4-[(allylthiocarbamoylamino)carbamoylamino]phenyl]urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H22N8O2S2/c1-3-9-17-15(27)23-21-13(25)19-11-5-7-12(8-6-11)20-14(26)22-24-16(28)18-10-4-2/h3-8H,1-2,9-10H2,(H2,17,23,27)(H2,18,24,28)(H2,19,21,25)(H2,20,22,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BYUKIDJNRMXAQS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
422.130714
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H22N8O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
422.52828
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCNC(=S)NNC(=O)NC1=CC=C(C=C1)NC(=O)NNC(=S)NCC=C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCNC(=S)NNC(=O)NC1=CC=C(C=C1)NC(=O)NNC(=S)NCC=C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
195
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
422.130714
28
0
0
0
0
0
0
0
1
45