4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide

C16H15Cl2N3OS2 — CID 18416526

IUPAC4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCSc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2N3OS2/c17-13-6-5-12(9-14(13)18)24-8-7-20-16(23)21-11-3-1-10(2-4-11)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23)
InChIKeyPPJMFNKEZGNPAQ-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.17
Rot. Bonds6

About 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide

4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide (PubChem CID 18416526) has the molecular formula C16H15Cl2N3OS2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
PubChem CID18416526
Molecular FormulaC16H15Cl2N3OS2
Molecular Weight400.36 g/mol
Exact Mass399.00
IUPAC Name4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCSc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2N3OS2/c17-13-6-5-12(9-14(13)18)24-8-7-20-16(23)21-11-3-1-10(2-4-11)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23)
InChIKeyPPJMFNKEZGNPAQ-UHFFFAOYSA-N
XLogP4.17
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227
4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
CID 8798553
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
CID 17272332
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide (CID 18416526) is 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCCSc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide?
The InChIKey is PPJMFNKEZGNPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS2/c17-13-6-5-12(9-14(13)18)24-8-7-20-16(23)21-11-3-1-10(2-4-11)15(19)22/h1-6,9H,7-8H2,(H2,19,22)(H2,20,21,23).
What are the key properties of 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide?
4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide has a molecular weight of 400.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).