3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C19H16Cl2F3N3OS — CID 17307915

IUPAC3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2F3N3OS/c20-13-5-3-11(9-14(13)21)17(28)26-18(29)25-15-10-12(19(22,23)24)4-6-16(15)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H2,25,26,28,29)
InChIKeyCQVKSXOQNDXXMX-UHFFFAOYSA-N
MW462.32 g/mol
LogP5.74
Rot. Bonds3

About 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 17307915) has the molecular formula C19H16Cl2F3N3OS and a molecular weight of 462.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID17307915
Molecular FormulaC19H16Cl2F3N3OS
Molecular Weight462.32 g/mol
Exact Mass461.03
IUPAC Name3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2F3N3OS/c20-13-5-3-11(9-14(13)21)17(28)26-18(29)25-15-10-12(19(22,23)24)4-6-16(15)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H2,25,26,28,29)
InChIKeyCQVKSXOQNDXXMX-UHFFFAOYSA-N
XLogP5.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 17307915) is 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CQVKSXOQNDXXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3OS/c20-13-5-3-11(9-14(13)21)17(28)26-18(29)25-15-10-12(19(22,23)24)4-6-16(15)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H2,25,26,28,29).
What are the key properties of 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 462.32 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17307915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).