25272481
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2.3145
2.6235
3.1235
3.9325
2.6235
3.6235
2
4.247
2.2225
4.0245
3.1235
3.6235
4.2113
3.8045
5.2058
4.3923
5.7936
5.3868
2.9335
2.1388
4.1821
3.4855
1.6134
1.4414
4.8056
4.6335
1.6025
2.0846
4.1624
4.6445
3.1879
5.458
4.1402
6.4102
5.7513
-0.4164
3.3621
1.1714
-0.4164
-1.3674
3.3621
2.5802
2.5802
1.6053
1.6053
0.1714
-1.3674
-2.1764
-3.09
-2.0719
-3.899
-2.8809
-3.7945
3.899
3.7486
3.6311
3.9665
3.065
2.3112
2.3112
3.065
1.6053
1.0008
1.0008
1.6053
-3.1548
-1.5055
-4.4654
-2.8161
-4.2961
8
8
8
8
8
8
8
8
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8
8
1
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4
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1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
257
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073800040000000000000000000000000016000000030000000058000000001C000001C04104000000C00C11B04311087C81000A4022262240082D0092000A80988A02804988868A280D9119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IENGAZSTLAONAR-UHFFFAOYSA-O
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
261.117393
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H17N4S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
261.36588
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
73.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
261.117393
18
0
0
0
0
0
0
0
1
1