5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C17H16ClN3S2 — CID 9118525

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3ccc(Cl)cc3)s2)c1C
InChIInChI=1S/C17H16ClN3S2/c1-11-4-3-5-15(12(11)2)19-16-20-21-17(23-16)22-10-13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLSMLJPMNFVBAPL-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.84
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine

5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 9118525) has the molecular formula C17H16ClN3S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID9118525
Molecular FormulaC17H16ClN3S2
Molecular Weight361.92 g/mol
Exact Mass361.05
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3ccc(Cl)cc3)s2)c1C
InChIInChI=1S/C17H16ClN3S2/c1-11-4-3-5-15(12(11)2)19-16-20-21-17(23-16)22-10-13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyLSMLJPMNFVBAPL-UHFFFAOYSA-N
XLogP5.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 9118525) is 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(Nc2nnc(SCc3ccc(Cl)cc3)s2)c1C.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LSMLJPMNFVBAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S2/c1-11-4-3-5-15(12(11)2)19-16-20-21-17(23-16)22-10-13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 361.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9118525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).