2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 62087178

IUPAC2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCOC1CCCC1Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H17F3N2OS/c1-20-12-4-2-3-11(12)19-10-6-5-8(14(15,16)17)7-9(10)13(18)21/h5-7,11-12,19H,2-4H2,1H3,(H2,18,21)
InChIKeyQHKUUUYIHHXAIE-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62087178) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID62087178
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCOC1CCCC1Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H17F3N2OS/c1-20-12-4-2-3-11(12)19-10-6-5-8(14(15,16)17)7-9(10)13(18)21/h5-7,11-12,19H,2-4H2,1H3,(H2,18,21)
InChIKeyQHKUUUYIHHXAIE-UHFFFAOYSA-N
XLogP3.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 62087178) is 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is COC1CCCC1Nc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is QHKUUUYIHHXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-20-12-4-2-3-11(12)19-10-6-5-8(14(15,16)17)7-9(10)13(18)21/h5-7,11-12,19H,2-4H2,1H3,(H2,18,21).
What are the key properties of 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62087178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).