(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide

C19H19ClN2OS — CID 6133744

IUPAC(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1
InChIInChI=1S/C19H19ClN2OS/c1-12-10-13(2)18(14(3)11-12)22-19(24)21-17(23)9-8-15-6-4-5-7-16(15)20/h4-11H,1-3H3,(H2,21,22,23,24)/b9-8+
InChIKeyYKVCWUNXSYMAMH-CMDGGOBGSA-N
MW358.89 g/mol
LogP4.79
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6133744) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
PubChem CID6133744
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1
InChIInChI=1S/C19H19ClN2OS/c1-12-10-13(2)18(14(3)11-12)22-19(24)21-17(23)9-8-15-6-4-5-7-16(15)20/h4-11H,1-3H3,(H2,21,22,23,24)/b9-8+
InChIKeyYKVCWUNXSYMAMH-CMDGGOBGSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.79
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

(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713975
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide (CID 6133744) is (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide is Cc1cc(C)c(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is YKVCWUNXSYMAMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-12-10-13(2)18(14(3)11-12)22-19(24)21-17(23)9-8-15-6-4-5-7-16(15)20/h4-11H,1-3H3,(H2,21,22,23,24)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 358.89 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6133744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).