5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide

C11H13BrN2S — CID 114891701

IUPAC5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCC1CC1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2S/c1-6-4-10(6)14-9-3-2-7(12)5-8(9)11(13)15/h2-3,5-6,10,14H,4H2,1H3,(H2,13,15)
InChIKeyKIPPVGCJPQVHHR-UHFFFAOYSA-N
MW285.21 g/mol
LogP2.90
Rot. Bonds3

About 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide

5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide (PubChem CID 114891701) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
PubChem CID114891701
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCC1CC1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2S/c1-6-4-10(6)14-9-3-2-7(12)5-8(9)11(13)15/h2-3,5-6,10,14H,4H2,1H3,(H2,13,15)
InChIKeyKIPPVGCJPQVHHR-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 52.90
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

5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
CID 114891991
2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 62409950
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide (CID 114891701) is 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide is CC1CC1Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The InChIKey is KIPPVGCJPQVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-6-4-10(6)14-9-3-2-7(12)5-8(9)11(13)15/h2-3,5-6,10,14H,4H2,1H3,(H2,13,15).
What are the key properties of 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide has a molecular weight of 285.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).