2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide

C14H11BrN2S2 — CID 56697251

IUPAC2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide
SMILESS=C(NC(=S)c1ccccc1Br)Nc1ccccc1
InChIInChI=1S/C14H11BrN2S2/c15-12-9-5-4-8-11(12)13(18)17-14(19)16-10-6-2-1-3-7-10/h1-9H,(H2,16,17,18,19)
InChIKeyDAWNALPGPIRRKT-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.11
Rot. Bonds2

About 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide

2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide (PubChem CID 56697251) has the molecular formula C14H11BrN2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide
PubChem CID56697251
Molecular FormulaC14H11BrN2S2
Molecular Weight351.29 g/mol
Exact Mass349.95
IUPAC Name2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide
SMILESS=C(NC(=S)c1ccccc1Br)Nc1ccccc1
InChIInChI=1S/C14H11BrN2S2/c15-12-9-5-4-8-11(12)13(18)17-14(19)16-10-6-2-1-3-7-10/h1-9H,(H2,16,17,18,19)
InChIKeyDAWNALPGPIRRKT-UHFFFAOYSA-N
XLogP4.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.11
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

4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
N-(phenylcarbamothioyl)prop-2-enamide
CID 53233113
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide?
The IUPAC name of 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide (CID 56697251) is 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide is S=C(NC(=S)c1ccccc1Br)Nc1ccccc1.
What is the InChIKey of 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide?
The InChIKey is DAWNALPGPIRRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S2/c15-12-9-5-4-8-11(12)13(18)17-14(19)16-10-6-2-1-3-7-10/h1-9H,(H2,16,17,18,19).
What are the key properties of 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide?
2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide has a molecular weight of 351.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(phenylcarbamothioyl)benzenecarbothioamide is sourced from PubChem (CID 56697251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).