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

C20H22N2O2S — CID 6234874

IUPAC(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-16-7-9-17(10-8-16)11-12-19(24)21-20(25)22(13-14-23)15-18-5-3-2-4-6-18/h2-12,23H,13-15H2,1H3,(H,21,24,25)/b12-11+
InChIKeyGBKIOAAMSMAKOU-VAWYXSNFSA-N
MW354.48 g/mol
LogP2.90
Rot. Bonds6

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

(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6234874) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID6234874
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-16-7-9-17(10-8-16)11-12-19(24)21-20(25)22(13-14-23)15-18-5-3-2-4-6-18/h2-12,23H,13-15H2,1H3,(H,21,24,25)/b12-11+
InChIKeyGBKIOAAMSMAKOU-VAWYXSNFSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.90
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

N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
N-[benzyl(2-hydroxyethyl)carbamothioyl]cyclopropanecarboxamide
CID 2422869
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227324
1-benzyl-1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]urea
CID 108899087
N-[benzyl(2-hydroxyethyl)carbamothioyl]thiophene-2-carboxamide
CID 4942342
2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
CID 6233706
N'-benzyl-N'-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 108518112
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide
CID 132966982

Frequently Asked Questions

What is the IUPAC name of (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 6234874) is (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)N(CCO)Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GBKIOAAMSMAKOU-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-16-7-9-17(10-8-16)11-12-19(24)21-20(25)22(13-14-23)15-18-5-3-2-4-6-18/h2-12,23H,13-15H2,1H3,(H,21,24,25)/b12-11+.
What are the key properties of (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6234874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).