2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole

C13H13ClN2S3 — CID 853221

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
SMILESC=C(C)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H13ClN2S3/c1-9(2)7-17-12-15-16-13(19-12)18-8-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3
InChIKeyNCLVPQGTFVQZRN-UHFFFAOYSA-N
MW328.92 g/mol
LogP5.15
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 853221) has the molecular formula C13H13ClN2S3 and a molecular weight of 328.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID853221
Molecular FormulaC13H13ClN2S3
Molecular Weight328.92 g/mol
Exact Mass327.99
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
SMILESC=C(C)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H13ClN2S3/c1-9(2)7-17-12-15-16-13(19-12)18-8-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3
InChIKeyNCLVPQGTFVQZRN-UHFFFAOYSA-N
XLogP5.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416
2-ethylsulfanyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 47094995
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 3762020
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374646
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3850622
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6884401
5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
CID 30470106
3-acetamido-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2090375
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole (CID 853221) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole is C=C(C)CSc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is NCLVPQGTFVQZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S3/c1-9(2)7-17-12-15-16-13(19-12)18-8-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 328.92 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 853221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).