58584172
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2.366
3.5471
3.675
2.057
4.1349
3.9538
3.7281
5.1294
3.366
2.866
2.866
3.732
2
3.732
2
2.866
3.5183
2.9305
4.3845
4.4678
5.0646
5.746
4.2945
3.476
3.1617
5.1942
4.269
1.4631
4.269
1.4631
2.866
0.5469
2.2694
-0.4042
-0.4042
3.0784
1.3559
3.992
2.9739
0.5469
-0.992
-1.992
-2.492
-2.492
-3.492
-3.492
-3.992
3.1432
2.3342
0.9099
1.7026
2.3573
2.9091
4.2442
4.5584
3.7398
3.5905
-2.182
-2.182
-3.802
-3.802
-4.612
8
8
8
8
8
8
8
8
8
8
8
1
1
3
3
4
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
204
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
1
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
00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C15B04331086C81000A4022262240082D0092000A80988A03804988868A28099119420086090028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]-2-propanamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
isopropyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H15N3S/c1-9(2)13-8-11-14-12(15-16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PLJSPJRYEJNNMZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
233.098668
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H15N3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
233.3326
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)NCC1=NC(=NS1)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)NCC1=NC(=NS1)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
66
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
233.098668
16
0
0
0
0
0
0
0
1
1