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

C18H18N2OS — CID 927119

IUPAC3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-6-8-15(9-7-13)10-11-17(21)20-18(22)19-16-5-3-4-14(2)12-16/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyJWBGWJDBUMELPE-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.83
Rot. Bonds3

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

3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 927119) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID927119
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-6-8-15(9-7-13)10-11-17(21)20-18(22)19-16-5-3-4-14(2)12-16/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyJWBGWJDBUMELPE-UHFFFAOYSA-N
XLogP3.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.83
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'}

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Related Compounds

N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868
1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
CID 9480295
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (CID 927119) is 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is JWBGWJDBUMELPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-6-8-15(9-7-13)10-11-17(21)20-18(22)19-16-5-3-4-14(2)12-16/h3-12H,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 310.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 927119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).