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

C15H21FN2S — CID 115368368

IUPAC4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(N)=S)c(F)c2)C(C)C1
InChIInChI=1S/C15H21FN2S/c1-9-3-6-14(10(2)7-9)18-11-4-5-12(15(17)19)13(16)8-11/h4-5,8-10,14,18H,3,6-7H2,1-2H3,(H2,17,19)
InChIKeyUMLQORRQRLQQSA-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.70
Rot. Bonds3

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

4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115368368) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115368368
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(N)=S)c(F)c2)C(C)C1
InChIInChI=1S/C15H21FN2S/c1-9-3-6-14(10(2)7-9)18-11-4-5-12(15(17)19)13(16)8-11/h4-5,8-10,14,18H,3,6-7H2,1-2H3,(H2,17,19)
InChIKeyUMLQORRQRLQQSA-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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
N-(2,4-dimethylcyclohexyl)-3-fluoro-4-methoxyaniline
CID 64762784
4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368386
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
CID 115368512
4-N-(2,4-dimethylcyclohexyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 64762403
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
CID 81277919
2-amino-5-[(2,4-dimethylcyclohexyl)amino]-4-fluorobenzamide
CID 63998408
N-(2,5-dimethylcyclohexyl)-3,4-difluoroaniline
CID 64776575
4-chloro-N-(2,4-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64761788
N-(2,4-dimethylcyclohexyl)-2,5-difluoroaniline
CID 64775137

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide (CID 115368368) is 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide is CC1CCC(Nc2ccc(C(N)=S)c(F)c2)C(C)C1.
What is the InChIKey of 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is UMLQORRQRLQQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-9-3-6-14(10(2)7-9)18-11-4-5-12(15(17)19)13(16)8-11/h4-5,8-10,14,18H,3,6-7H2,1-2H3,(H2,17,19).
What are the key properties of 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide?
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).