5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol

C16H21N3OS2 — CID 142133306

IUPAC5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol
SMILESCOc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1S
InChIInChI=1S/C16H21N3OS2/c1-19-16(17-12-6-4-3-5-7-12)22-15(18-19)11-8-9-13(20-2)14(21)10-11/h8-10,12,21H,3-7H2,1-2H3/b17-16-
InChIKeyXBDODVVXTBSYMM-MSUUIHNZSA-N
MW335.50 g/mol
LogP3.68
Rot. Bonds3

About 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol

5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol (PubChem CID 142133306) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol.

Molecular Properties

Compound Name5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol
PubChem CID142133306
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol
SMILESCOc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1S
InChIInChI=1S/C16H21N3OS2/c1-19-16(17-12-6-4-3-5-7-12)22-15(18-19)11-8-9-13(20-2)14(21)10-11/h8-10,12,21H,3-7H2,1-2H3/b17-16-
InChIKeyXBDODVVXTBSYMM-MSUUIHNZSA-N
XLogP3.68
TPSA39.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol?
The IUPAC name of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol (CID 142133306) is 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol.
What is the SMILES notation for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol?
The canonical SMILES for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol is COc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1S.
What is the InChIKey of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol?
The InChIKey is XBDODVVXTBSYMM-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-19-16(17-12-6-4-3-5-7-12)22-15(18-19)11-8-9-13(20-2)14(21)10-11/h8-10,12,21H,3-7H2,1-2H3/b17-16-.
What are the key properties of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol?
5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol has a molecular weight of 335.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenethiol is sourced from PubChem (CID 142133306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).