N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide

C14H9ClF2N2OS — CID 107987783

IUPACN-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)c1cc(NC(=O)c2ccc(Cl)c(F)c2)ccc1F
InChIInChI=1S/C14H9ClF2N2OS/c15-10-3-1-7(5-12(10)17)14(20)19-8-2-4-11(16)9(6-8)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyGMXWQOMXJYXAMN-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.50
Rot. Bonds3

About N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide

N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide (PubChem CID 107987783) has the molecular formula C14H9ClF2N2OS and a molecular weight of 326.76 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide
PubChem CID107987783
Molecular FormulaC14H9ClF2N2OS
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)c1cc(NC(=O)c2ccc(Cl)c(F)c2)ccc1F
InChIInChI=1S/C14H9ClF2N2OS/c15-10-3-1-7(5-12(10)17)14(20)19-8-2-4-11(16)9(6-8)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyGMXWQOMXJYXAMN-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
N-(4-amino-3-bromophenyl)-4-chloro-3-fluorobenzamide
CID 107997647
N-(3-carbamothioyl-4-fluorophenyl)-2,4-difluorobenzamide
CID 62317895
5-bromo-N-(3-carbamothioyl-4-fluorophenyl)pyridine-3-carboxamide
CID 62316120
4-carbamothioyl-N-(3,4-difluorophenyl)benzamide
CID 24706077
N-(3-amino-4-chlorophenyl)-3-chloro-4-fluorobenzamide
CID 82875366
2-bromo-N-(3-carbamothioyl-4-fluorophenyl)benzamide
CID 62318065
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
N-(3-carbamothioyl-4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 63022696
3-chloro-5-[(4-chloro-3-fluorobenzoyl)amino]benzoic acid
CID 106703565
4-chloro-3-fluoro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 107988434
N-(3-carbamothioyl-4-fluorophenyl)-2-methylfuran-3-carboxamide
CID 62318069

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide (CID 107987783) is N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide is NC(=S)c1cc(NC(=O)c2ccc(Cl)c(F)c2)ccc1F.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide?
The InChIKey is GMXWQOMXJYXAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2OS/c15-10-3-1-7(5-12(10)17)14(20)19-8-2-4-11(16)9(6-8)13(18)21/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide?
N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide has a molecular weight of 326.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107987783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).