5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile

C10H7ClN4S — CID 68594410

IUPAC5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)6-13-10-15-14-9(5-12)16-10/h1-4H,6H2,(H,13,15)
InChIKeyGOCCNWXLHASIKJ-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.68
Rot. Bonds3

About 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile

5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 68594410) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID68594410
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)6-13-10-15-14-9(5-12)16-10/h1-4H,6H2,(H,13,15)
InChIKeyGOCCNWXLHASIKJ-UHFFFAOYSA-N
XLogP2.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 84597226
N-allyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
CID 1601894
N-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine
CID 64158423
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 14556415
5-(4-chlorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 804900
[5-(4-Chlorophenyl)(1,3,4-thiadiazol-2-yl)]benzylamine
CID 6502470
N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64983026
N-[(2-chlorophenyl)methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75427259
N-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75427284
5-(4-chloro-2-fluorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80208281
5-(4-chloro-2-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80208369
5-(4-chloro-2-fluorophenyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 80208370

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile (CID 68594410) is 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile is N#Cc1nnc(NCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is GOCCNWXLHASIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)6-13-10-15-14-9(5-12)16-10/h1-4H,6H2,(H,13,15).
What are the key properties of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile?
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 250.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 68594410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).