N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide

C19H18ClN5OS2 — CID 4647832

IUPACN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5OS2/c1-13-22-23-19(28-12-15-5-3-2-4-6-15)25(13)24-18(27)21-17(26)11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H2,21,24,26,27)
InChIKeyLVZWYNXVWBKZEO-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.72
Rot. Bonds6

About N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 4647832) has the molecular formula C19H18ClN5OS2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID4647832
Molecular FormulaC19H18ClN5OS2
Molecular Weight431.97 g/mol
Exact Mass431.06
IUPAC NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5OS2/c1-13-22-23-19(28-12-15-5-3-2-4-6-15)25(13)24-18(27)21-17(26)11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H2,21,24,26,27)
InChIKeyLVZWYNXVWBKZEO-UHFFFAOYSA-N
XLogP3.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17115831
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3659525
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethoxybenzamide
CID 5191011
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide
CID 3943337
(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317307
5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
CID 4214638
N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17314313
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
CID 3668984
N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
CID 3301813
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
CID 4675632
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
CID 4663905
3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3317623

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 4647832) is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide is Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is LVZWYNXVWBKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS2/c1-13-22-23-19(28-12-15-5-3-2-4-6-15)25(13)24-18(27)21-17(26)11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H2,21,24,26,27).
What are the key properties of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 431.97 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4647832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).