4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide

C14H19FN2S — CID 114546704

IUPAC4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C14H19FN2S/c1-14(2)6-5-10(8-14)17-12-4-3-9(13(16)18)7-11(12)15/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyIYHZRFBZNXEROH-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.45
Rot. Bonds3

About 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide

4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 114546704) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID114546704
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C14H19FN2S/c1-14(2)6-5-10(8-14)17-12-4-3-9(13(16)18)7-11(12)15/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyIYHZRFBZNXEROH-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.45
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

3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
CID 103968357
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
CID 80705583
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide (CID 114546704) is 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide is CC1(C)CCC(Nc2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is IYHZRFBZNXEROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-14(2)6-5-10(8-14)17-12-4-3-9(13(16)18)7-11(12)15/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18).
What are the key properties of 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide?
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 114546704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).