3-(2-bromo-4-carbamothioylanilino)benzamide

C14H12BrN3OS — CID 107811417

IUPAC3-(2-bromo-4-carbamothioylanilino)benzamide
SMILESNC(=O)c1cccc(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-7-9(14(17)20)4-5-12(11)18-10-3-1-2-8(6-10)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20)
InChIKeyDRXXCBCZDDYMKW-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.93
Rot. Bonds4

About 3-(2-bromo-4-carbamothioylanilino)benzamide

3-(2-bromo-4-carbamothioylanilino)benzamide (PubChem CID 107811417) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-(2-bromo-4-carbamothioylanilino)benzamide.

Molecular Properties

Compound Name3-(2-bromo-4-carbamothioylanilino)benzamide
PubChem CID107811417
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-(2-bromo-4-carbamothioylanilino)benzamide
SMILESNC(=O)c1cccc(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-7-9(14(17)20)4-5-12(11)18-10-3-1-2-8(6-10)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20)
InChIKeyDRXXCBCZDDYMKW-UHFFFAOYSA-N
XLogP2.93
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.93
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

3-(2-bromo-4-cyanoanilino)benzamide
CID 107811367
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-(4-bromo-2-carbamoylanilino)benzoic acid
CID 114889981
3-(3-bromo-2-cyanoanilino)benzamide
CID 107811349
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-3-methylbenzamide
CID 107789633
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-carbamothioylanilino)benzamide?
The IUPAC name of 3-(2-bromo-4-carbamothioylanilino)benzamide (CID 107811417) is 3-(2-bromo-4-carbamothioylanilino)benzamide.
What is the SMILES notation for 3-(2-bromo-4-carbamothioylanilino)benzamide?
The canonical SMILES for 3-(2-bromo-4-carbamothioylanilino)benzamide is NC(=O)c1cccc(Nc2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of 3-(2-bromo-4-carbamothioylanilino)benzamide?
The InChIKey is DRXXCBCZDDYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-7-9(14(17)20)4-5-12(11)18-10-3-1-2-8(6-10)13(16)19/h1-7,18H,(H2,16,19)(H2,17,20).
What are the key properties of 3-(2-bromo-4-carbamothioylanilino)benzamide?
3-(2-bromo-4-carbamothioylanilino)benzamide has a molecular weight of 350.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-carbamothioylanilino)benzamide is sourced from PubChem (CID 107811417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).