2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2S — CID 114546656

IUPAC2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1
InChIInChI=1S/C14H17F3N2S/c1-8-2-4-10(6-8)19-12-5-3-9(14(15,16)17)7-11(12)13(18)20/h3,5,7-8,10,19H,2,4,6H2,1H3,(H2,18,20)
InChIKeyCLJHIIDODMVFCE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.94
Rot. Bonds3

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

2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 114546656) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID114546656
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1
InChIInChI=1S/C14H17F3N2S/c1-8-2-4-10(6-8)19-12-5-3-9(14(15,16)17)7-11(12)13(18)20/h3,5,7-8,10,19H,2,4,6H2,1H3,(H2,18,20)
InChIKeyCLJHIIDODMVFCE-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.94
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

1-Cyclopentyl-3-(2,4-dimethylphenyl)thiourea
CID 799918
4-(Ethylamino)benzenecarbothioamide
CID 3008545
2,4-dimethyl-N-(2-methylpropyl)aniline
CID 28422389
(2R,4S)-2-ethyl-6-(t r i f luoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 74376166
(2R)-2-amino-N-(2,6-dimethylphenyl)propanethioamide
CID 16203117
(2S)-2-amino-N-(2,6-dimethylphenyl)propanethioamide
CID 16203119
N-cyclopentyl-4-(trifluoromethyl)aniline
CID 10704584
4-(Propylamino)benzenecarbothioamide
CID 3008546
4-Isopropylamino-thiobenzamide
CID 3008547
4-(Butylamino)benzenecarbothioamide
CID 3008548
4-sec-Butylamino-thiobenzamide
CID 3008549
4-(Pentylamino)benzenecarbothioamide
CID 3008550

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 114546656) is 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CC1CCC(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1.
What is the InChIKey of 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CLJHIIDODMVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c1-8-2-4-10(6-8)19-12-5-3-9(14(15,16)17)7-11(12)13(18)20/h3,5,7-8,10,19H,2,4,6H2,1H3,(H2,18,20).
What are the key properties of 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 302.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 114546656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).