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

C19H20N2OS — CID 922734

IUPACN-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2OS/c1-15-8-10-16(11-9-15)12-13-18(22)20-19(23)21(2)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,20,22,23)
InChIKeyWXJCQLIOUIDKSW-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.54
Rot. Bonds4

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

N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 922734) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID922734
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2OS/c1-15-8-10-16(11-9-15)12-13-18(22)20-19(23)21(2)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,20,22,23)
InChIKeyWXJCQLIOUIDKSW-UHFFFAOYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227324
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
N-[benzyl(methyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3334235
N-benzyl-N-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 4937429
2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
CID 6233706
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
(E)-N-[2-[benzyl(methyl)amino]ethyl]-3-phenylprop-2-enamide
CID 60569011
N-[benzyl(methyl)carbamothioyl]furan-2-carboxamide
CID 923050

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 922734) is N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is WXJCQLIOUIDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-15-8-10-16(11-9-15)12-13-18(22)20-19(23)21(2)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,20,22,23).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 324.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 922734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).