2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C14H16F3NOS — CID 66323053

IUPAC2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCC1
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)10-5-6-12(11(7-10)13(18)20)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,18,20)
InChIKeyRERQQTXHOBPVIY-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.91
Rot. Bonds4

About 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 66323053) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID66323053
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCC1
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)10-5-6-12(11(7-10)13(18)20)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,18,20)
InChIKeyRERQQTXHOBPVIY-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarboximidamide
CID 66323058
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
2-[[(3R)-piperidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 67303342
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
2-(oxan-4-ylmethoxy)-5-(trifluoromethyl)benzenecarboximidamide
CID 62381527
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876710
5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 63667463
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 66323053) is 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is RERQQTXHOBPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c15-14(16,17)10-5-6-12(11(7-10)13(18)20)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,18,20).
What are the key properties of 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 303.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 66323053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).