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

C18H17ClN2O2S — CID 4000939

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H17ClN2O2S/c1-12-14(19)7-5-8-15(12)20-18(24)21-17(22)11-10-13-6-3-4-9-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24)
InChIKeyMDAAESFNRPWGKA-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.18
Rot. Bonds4

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

N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 4000939) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID4000939
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H17ClN2O2S/c1-12-14(19)7-5-8-15(12)20-18(24)21-17(22)11-10-13-6-3-4-9-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24)
InChIKeyMDAAESFNRPWGKA-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)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-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54784468
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 4000939) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is MDAAESFNRPWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-14(19)7-5-8-15(12)20-18(24)21-17(22)11-10-13-6-3-4-9-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 360.87 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).