5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide

C15H21BrN2S — CID 114891836

IUPAC5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H21BrN2S/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11,18H,5-8H2,1-2H3,(H2,17,19)
InChIKeyBTIVGWSVCNPBII-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.46
Rot. Bonds3

About 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide

5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 114891836) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
PubChem CID114891836
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H21BrN2S/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11,18H,5-8H2,1-2H3,(H2,17,19)
InChIKeyBTIVGWSVCNPBII-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-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
CID 114892302
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
CID 114891991
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368386
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide (CID 114891836) is 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide is CC1(C)CCC(Nc2ccc(Br)cc2C(N)=S)CC1.
What is the InChIKey of 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is BTIVGWSVCNPBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11,18H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide?
5-bromo-2-[(4,4-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-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).