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

C24H22N2O2S — CID 4947645

IUPAC3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-18-7-9-19(10-8-18)11-16-23(27)26-24(29)25-21-12-14-22(15-13-21)28-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H2,25,26,27,29)
InChIKeyJDZWEFPBWQVJIB-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.10
Rot. Bonds6

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

3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 4947645) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID4947645
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-18-7-9-19(10-8-18)11-16-23(27)26-24(29)25-21-12-14-22(15-13-21)28-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H2,25,26,27,29)
InChIKeyJDZWEFPBWQVJIB-UHFFFAOYSA-N
XLogP5.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.10
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'}

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
methyl N-methyl-N-[4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
CID 60578500
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide (CID 4947645) is 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is JDZWEFPBWQVJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-18-7-9-19(10-8-18)11-16-23(27)26-24(29)25-21-12-14-22(15-13-21)28-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H2,25,26,27,29).
What are the key properties of 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide?
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).