2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C15H19F3N2S — CID 114546691

IUPAC2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1
InChIInChI=1S/C15H19F3N2S/c1-14(2)6-5-10(8-14)20-12-4-3-9(15(16,17)18)7-11(12)13(19)21/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,19,21)
InChIKeyHTHTWOQGBHPVPL-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.33
Rot. Bonds3

About 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 114546691) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID114546691
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1
InChIInChI=1S/C15H19F3N2S/c1-14(2)6-5-10(8-14)20-12-4-3-9(15(16,17)18)7-11(12)13(19)21/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,19,21)
InChIKeyHTHTWOQGBHPVPL-UHFFFAOYSA-N
XLogP4.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 114546691) is 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CC1(C)CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1.
What is the InChIKey of 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HTHTWOQGBHPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-14(2)6-5-10(8-14)20-12-4-3-9(15(16,17)18)7-11(12)13(19)21/h3-4,7,10,20H,5-6,8H2,1-2H3,(H2,19,21).
What are the key properties of 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 316.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 114546691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).