5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide

C15H21BrN2S — CID 114891973

IUPAC5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(C)CCCC(Nc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2S/c1-15(2)7-3-4-11(9-15)18-13-6-5-10(16)8-12(13)14(17)19/h5-6,8,11,18H,3-4,7,9H2,1-2H3,(H2,17,19)
InChIKeyZKZWAKNRNOOZQO-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.46
Rot. Bonds3

About 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide

5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 114891973) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
PubChem CID114891973
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(C)CCCC(Nc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2S/c1-15(2)7-3-4-11(9-15)18-13-6-5-10(16)8-12(13)14(17)19/h5-6,8,11,18H,3-4,7,9H2,1-2H3,(H2,17,19)
InChIKeyZKZWAKNRNOOZQO-UHFFFAOYSA-N
XLogP4.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.46
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-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
CID 114891991
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
5-bromo-N-(3,3-dimethylcyclohexyl)-2-hydroxybenzamide
CID 107729810
5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
CID 114892302
5-bromo-N-(3,3-dimethylcyclopentyl)-2-methylaniline
CID 80705464
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
CID 115469171

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide (CID 114891973) is 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide is CC1(C)CCCC(Nc2ccc(Br)cc2C(N)=S)C1.
What is the InChIKey of 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is ZKZWAKNRNOOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-15(2)7-3-4-11(9-15)18-13-6-5-10(16)8-12(13)14(17)19/h5-6,8,11,18H,3-4,7,9H2,1-2H3,(H2,17,19).
What are the key properties of 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 341.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).