N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C18H17ClN2OS — CID 4937704

IUPACN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C18H17ClN2OS/c1-12-3-6-14(7-4-12)8-10-17(22)21-18(23)20-16-11-15(19)9-5-13(16)2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeySETNWKBVUYSSBQ-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.48
Rot. Bonds3

About N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4937704) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4937704
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC NameN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C18H17ClN2OS/c1-12-3-6-14(7-4-12)8-10-17(22)21-18(23)20-16-11-15(19)9-5-13(16)2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeySETNWKBVUYSSBQ-UHFFFAOYSA-N
XLogP4.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide 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

(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 4937704) is N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is SETNWKBVUYSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-12-3-6-14(7-4-12)8-10-17(22)21-18(23)20-16-11-15(19)9-5-13(16)2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 344.87 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4937704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).