1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C14H17F3N2S — CID 116508388

IUPAC1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccccc1CNC(=S)NC1CCCC1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)12-8-4-1-5-10(12)9-18-13(20)19-11-6-2-3-7-11/h1,4-5,8,11H,2-3,6-7,9H2,(H2,18,19,20)
InChIKeyGQBPUPFJZZJJJS-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.61
Rot. Bonds3

About 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 116508388) has the molecular formula C14H17F3N2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID116508388
Molecular FormulaC14H17F3N2S
Molecular Weight302.36 g/mol
Exact Mass302.11
IUPAC Name1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccccc1CNC(=S)NC1CCCC1
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)12-8-4-1-5-10(12)9-18-13(20)19-11-6-2-3-7-11/h1,4-5,8,11H,2-3,6-7,9H2,(H2,18,19,20)
InChIKeyGQBPUPFJZZJJJS-UHFFFAOYSA-N
XLogP3.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 115596868
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 9283884
N-cyclopentyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000423
(2S)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119705503
2-amino-2-cyclopropyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879952
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119705497
N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119279719
N-piperidin-3-yl-2-[2-(trifluoromethyl)phenyl]acetamide
CID 119426295
N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 62048945
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 161041904

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 116508388) is 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is FC(F)(F)c1ccccc1CNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is GQBPUPFJZZJJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c15-14(16,17)12-8-4-1-5-10(12)9-18-13(20)19-11-6-2-3-7-11/h1,4-5,8,11H,2-3,6-7,9H2,(H2,18,19,20).
What are the key properties of 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 302.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 116508388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).