2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide

C15H18F3NOS — CID 63520358

IUPAC2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCCC1
InChIInChI=1S/C15H18F3NOS/c16-15(17,18)11-6-7-13(12(8-11)14(19)21)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,19,21)
InChIKeyMBNKVDIFZBTZQB-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.30
Rot. Bonds4

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

2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 63520358) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID63520358
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCCC1
InChIInChI=1S/C15H18F3NOS/c16-15(17,18)11-6-7-13(12(8-11)14(19)21)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,19,21)
InChIKeyMBNKVDIFZBTZQB-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.30
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-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
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-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 63520358) is 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1OCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is MBNKVDIFZBTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c16-15(17,18)11-6-7-13(12(8-11)14(19)21)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,19,21).
What are the key properties of 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 317.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 63520358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).