3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide

C14H9BrClFN2OS — CID 107999033

IUPAC3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide
SMILESNC(=S)c1c(F)cccc1NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H9BrClFN2OS/c15-8-6-7(4-5-9(8)16)14(20)19-11-3-1-2-10(17)12(11)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyADEWLGBEUDRMCJ-UHFFFAOYSA-N
MW387.66 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide

3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide (PubChem CID 107999033) has the molecular formula C14H9BrClFN2OS and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide
PubChem CID107999033
Molecular FormulaC14H9BrClFN2OS
Molecular Weight387.66 g/mol
Exact Mass385.93
IUPAC Name3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide
SMILESNC(=S)c1c(F)cccc1NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H9BrClFN2OS/c15-8-6-7(4-5-9(8)16)14(20)19-11-3-1-2-10(17)12(11)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyADEWLGBEUDRMCJ-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 54.13
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-[(3-bromo-4-chlorobenzoyl)amino]-6-fluorobenzoic acid
CID 107997743
N-(2-carbamothioyl-3-fluorophenyl)-3-methylbenzamide
CID 43580937
2-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-fluorobenzamide
CID 43580960
N-(2-carbamothioyl-3-fluorophenyl)-3-chlorothiophene-2-carboxamide
CID 80645059
N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
CID 107096806
N-(3-amino-2-methylphenyl)-3-bromo-4-chlorobenzamide
CID 107997499
3-bromo-4-chloro-N-(2,3-dimethylphenyl)benzamide
CID 107999224
2-bromo-N-(4-carbamothioyl-2-fluorophenyl)-6-fluorobenzamide
CID 114559284
N-(2-bromo-4-carbamothioylphenyl)-2-chloro-3-fluorobenzamide
CID 107789965
2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
3-bromo-4-chloro-N-(2-fluoro-4-methylphenyl)benzamide
CID 103841501
3-carbamothioyl-N-(5-chloro-2-fluorophenyl)benzamide
CID 43438538

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide (CID 107999033) is 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide is NC(=S)c1c(F)cccc1NC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide?
The InChIKey is ADEWLGBEUDRMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2OS/c15-8-6-7(4-5-9(8)16)14(20)19-11-3-1-2-10(17)12(11)13(18)21/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide?
3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide has a molecular weight of 387.66 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide is sourced from PubChem (CID 107999033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).