4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide

C20H24ClFN4OS — CID 21008701

IUPAC4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H24ClFN4OS/c1-3-26(4-2)12-11-23-19(27)14-5-7-15(8-6-14)24-20(28)25-16-9-10-18(22)17(21)13-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyUHIFLYJCOXIUFB-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.36
Rot. Bonds8

About 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide

4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 21008701) has the molecular formula C20H24ClFN4OS and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID21008701
Molecular FormulaC20H24ClFN4OS
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H24ClFN4OS/c1-3-26(4-2)12-11-23-19(27)14-5-7-15(8-6-14)24-20(28)25-16-9-10-18(22)17(21)13-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyUHIFLYJCOXIUFB-UHFFFAOYSA-N
XLogP4.36
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide
CID 53488605
1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043761
2-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]benzamide
CID 12500967
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 7940143
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
N-[2-(diethylamino)ethyl]-4-fluoro-3-sulfanylbenzamide
CID 107019684
4-N-butyl-1-N-(3-chloro-4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048834
4-[[2-(2-aminoethylsulfanyl)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 84552559
7-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1H-indole-2-carboxamide
CID 108791770
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide (CID 21008701) is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is UHIFLYJCOXIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4OS/c1-3-26(4-2)12-11-23-19(27)14-5-7-15(8-6-14)24-20(28)25-16-9-10-18(22)17(21)13-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,27)(H2,24,25,28).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide?
4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 422.96 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 21008701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).