4089778
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255
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9.6517
5.6622
4.8532
5.1622
8.1654
9.1165
10.8107
4.7962
6.5282
4.7962
6.5282
5.6622
5.6622
6.4712
6.1622
3.9021
7.4223
6.75
3.159
3.6942
2.2079
2.7431
2
9.8596
6.7403
7.1388
4.1856
4.5841
7.1388
6.7403
4.5841
4.1856
6.0607
5.2637
7.5512
6.2484
7.1144
7.2516
3.2879
4.155
1.7472
2.6142
1.4103
9.2454
11.2714
10.9396
-2.6122
0.6739
-0.9139
-1.8649
-1.274
-0.965
-1.3251
1.1739
1.1739
2.1739
2.1739
2.6739
-0.3261
-0.9139
-1.8649
-0.6048
-0.6048
-2.6739
-1.274
0.3733
-0.965
0.6823
0.0132
-1.6341
0.5913
1.2816
1.2816
0.5913
2.0663
2.7565
2.7565
2.0663
3.1489
3.1489
0.0016
-3.0384
-3.1755
-2.3095
-1.8804
0.7882
-1.3798
1.2888
0.2048
-0.3585
-1.7399
-0.7186
8
8
8
1
8
8
8
8
8
8
8
8
3
3
4
5
13
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4
13
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
444
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80004000000000000000000000000001600000003C400000000000000001C000001C04180000000C08C11E0433F0936A0000A603366364009204232102011D9820386498882062C0D9D184A408788802C8C8271000000800000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[3-methyl-1-phenyl-5-(1-piperidyl)pyrazol-4-yl]methyleneamino]thiourea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[3-methyl-1-phenyl-5-(1-piperidinyl)-4-pyrazolyl]methylideneamino]thiourea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(3-methyl-1-phenyl-5-piperidin-1-yl-pyrazol-4-yl)methylideneamino]thiourea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(3-methyl-1-phenyl-5-piperidino-pyrazol-4-yl)methyleneamino]thiourea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H22N6S/c1-13-15(12-19-20-17(18)24)16(22-10-6-3-7-11-22)23(21-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H3,18,20,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZUKNGZJFZPKBNY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
342.162666
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H22N6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
342.46178
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN(C(=C1C=NNC(=S)N)N2CCCCC2)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN(C(=C1C=NNC(=S)N)N2CCCCC2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
342.162666
24
0
0
0
1
0
1
0
1
3