2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol

C16H20ClN3S2 — CID 142133276

IUPAC2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol
SMILESCCn1nc(-c2ccc(Cl)c(S)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C16H20ClN3S2/c1-2-20-16(18-12-6-4-3-5-7-12)22-15(19-20)11-8-9-13(17)14(21)10-11/h8-10,12,21H,2-7H2,1H3/b18-16-
InChIKeyDSARYWLRVJCOSG-VLGSPTGOSA-N
MW353.94 g/mol
LogP4.81
Rot. Bonds3

About 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol

2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol (PubChem CID 142133276) has the molecular formula C16H20ClN3S2 and a molecular weight of 353.94 g/mol. Its IUPAC name is 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol.

Molecular Properties

Compound Name2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol
PubChem CID142133276
Molecular FormulaC16H20ClN3S2
Molecular Weight353.94 g/mol
Exact Mass353.08
IUPAC Name2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol
SMILESCCn1nc(-c2ccc(Cl)c(S)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C16H20ClN3S2/c1-2-20-16(18-12-6-4-3-5-7-12)22-15(19-20)11-8-9-13(17)14(21)10-11/h8-10,12,21H,2-7H2,1H3/b18-16-
InChIKeyDSARYWLRVJCOSG-VLGSPTGOSA-N
XLogP4.81
TPSA30.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol?
The IUPAC name of 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol (CID 142133276) is 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol.
What is the SMILES notation for 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol?
The canonical SMILES for 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol is CCn1nc(-c2ccc(Cl)c(S)c2)s/c1=N\C1CCCCC1.
What is the InChIKey of 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol?
The InChIKey is DSARYWLRVJCOSG-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H20ClN3S2/c1-2-20-16(18-12-6-4-3-5-7-12)22-15(19-20)11-8-9-13(17)14(21)10-11/h8-10,12,21H,2-7H2,1H3/b18-16-.
What are the key properties of 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol?
2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol has a molecular weight of 353.94 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-cyclohexylimino-4-ethyl-1,3,4-thiadiazol-2-yl)benzenethiol is sourced from PubChem (CID 142133276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).