4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide

C16H15Cl2N3OS — CID 18416499

IUPAC4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2N3OS/c17-12-4-1-10(14(18)9-12)7-8-20-16(23)21-13-5-2-11(3-6-13)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23)
InChIKeySULNQSGPMGBVLT-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.62
Rot. Bonds5

About 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide

4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide (PubChem CID 18416499) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
PubChem CID18416499
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2N3OS/c17-12-4-1-10(14(18)9-12)7-8-20-16(23)21-13-5-2-11(3-6-13)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23)
InChIKeySULNQSGPMGBVLT-UHFFFAOYSA-N
XLogP3.62
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
CID 18416526
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
N-[3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108991040
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
N'-(3-acetylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]oxamide
CID 108986646
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide (CID 18416499) is 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide?
The InChIKey is SULNQSGPMGBVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c17-12-4-1-10(14(18)9-12)7-8-20-16(23)21-13-5-2-11(3-6-13)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23).
What are the key properties of 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide?
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide has a molecular weight of 368.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).