4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide

C15H21FN2S — CID 115368386

IUPAC4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C15H21FN2S/c1-15(2)7-5-10(6-8-15)18-11-3-4-12(14(17)19)13(16)9-11/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19)
InChIKeyNDIZPEYXDAZUGA-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.84
Rot. Bonds3

About 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide

4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115368386) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115368386
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C15H21FN2S/c1-15(2)7-5-10(6-8-15)18-11-3-4-12(14(17)19)13(16)9-11/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19)
InChIKeyNDIZPEYXDAZUGA-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.84
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

2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 113295793
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546706
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
CID 115368512
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
CID 65084402
N-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084024
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide (CID 115368386) is 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide is CC1(C)CCC(Nc2ccc(C(N)=S)c(F)c2)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is NDIZPEYXDAZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-15(2)7-5-10(6-8-15)18-11-3-4-12(14(17)19)13(16)9-11/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).