2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

C19H20Cl3N3OS — CID 2829992

IUPAC2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C19H20Cl3N3OS/c1-11-8-9-15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-12(14)2/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyJHIPASCAAQGZNS-UHFFFAOYSA-N
MW444.82 g/mol
LogP5.02
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2829992) has the molecular formula C19H20Cl3N3OS and a molecular weight of 444.82 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2829992
Molecular FormulaC19H20Cl3N3OS
Molecular Weight444.82 g/mol
Exact Mass443.04
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C19H20Cl3N3OS/c1-11-8-9-15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-12(14)2/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyJHIPASCAAQGZNS-UHFFFAOYSA-N
XLogP5.02
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 55.02
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 728738
N-(2,2,2-Trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
2-phenyl-N-(2,2,2-trichloro-1-(p-tolylamino)ethyl)acetamide
CID 4109111
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]thiourea
CID 5329885
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
N-(1-p-Tolylthiocarbamoyl-piperidin-4-yl)-benzamide
CID 24792377
4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 916635
2-(1-naphthyl)-N-[2,2,2-trichloro-1-({[(2,5-dimethylphenyl)amino]carbonothioyl}amino)ethyl]acetamide
CID 2831455
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830613
N-(1-(((4-Acetylanilino)carbothioyl)amino)-2,2,2-tri-CL-ethyl)-2-phenylacetamide
CID 2887364
2,4-dimethyl-N-({[2-(trifluoromethyl)phenyl]amino}carbonothioyl)benzamide
CID 1288162
2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1288502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 2829992) is 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is JHIPASCAAQGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3OS/c1-11-8-9-15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-12(14)2/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 444.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2829992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).