(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide

C20H20Cl3N3OS — CID 5337626

IUPAC(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H20Cl3N3OS/c1-13-8-9-14(2)16(12-13)24-19(28)26-18(20(21,22)23)25-17(27)11-10-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,25,27)(H2,24,26,28)/b11-10+
InChIKeyYKEPVTYEJGRNAL-ZHACJKMWSA-N
MW456.83 g/mol
LogP5.12
Rot. Bonds5

About (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide

(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 5337626) has the molecular formula C20H20Cl3N3OS and a molecular weight of 456.83 g/mol. Its IUPAC name is (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide
PubChem CID5337626
Molecular FormulaC20H20Cl3N3OS
Molecular Weight456.83 g/mol
Exact Mass455.04
IUPAC Name(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H20Cl3N3OS/c1-13-8-9-14(2)16(12-13)24-19(28)26-18(20(21,22)23)25-17(27)11-10-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,25,27)(H2,24,26,28)/b11-10+
InChIKeyYKEPVTYEJGRNAL-ZHACJKMWSA-N
XLogP5.12
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-phenyl-N-(2,2,2-trichloro-1-(((4-chlorophenyl)carbamothioyl)amino)ethyl)prop-2-enamide, (2E)-3-phenyl-N-(2,2,2-trichloro-1-((
CID 5717737
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
N-(2,2,2-Trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830613
2-methyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
CID 2829992
2-methyl-N-[2,2,2-trichloro-1-({[(2-methylphenyl)amino]carbonothioyl}amino)ethyl]benzamide
CID 2829994
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2830626
N,N-dimethyl-N'-(2,2,2-trichloro-1-{[(2,5-dimethylanilino)carbothioyl]amino}ethyl)urea
CID 3091293
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172669
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185881
2-fluoro-N-{2,2,2-trichloro-1-[(2-toluidinocarbothioyl)amino]ethyl}acetamide
CID 3641256

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide (CID 5337626) is (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide is Cc1ccc(C)c(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The InChIKey is YKEPVTYEJGRNAL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20Cl3N3OS/c1-13-8-9-14(2)16(12-13)24-19(28)26-18(20(21,22)23)25-17(27)11-10-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,25,27)(H2,24,26,28)/b11-10+.
What are the key properties of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 456.83 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 5337626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).