4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide

C15H18F3NOS — CID 61071026

IUPAC4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c16-15(17,18)13-9-11(7-8-12(13)14(19)21)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,19,21)
InChIKeyPJQKGFUCADQABB-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.44
Rot. Bonds3

About 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide

4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 61071026) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID61071026
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c16-15(17,18)13-9-11(7-8-12(13)14(19)21)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,19,21)
InChIKeyPJQKGFUCADQABB-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.44
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

4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 63558040
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138650
3-cycloheptyloxybenzenecarbothioamide
CID 82927368
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
CID 145137130
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
2-chloro-4-cycloheptyloxybenzenecarboximidamide
CID 55154723
2,5-dicyclohexyloxyphenol
CID 139941916
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
4-(pyrrolidin-2-ylmethoxy)-2-(trifluoromethyl)benzamide
CID 62347502

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide (CID 61071026) is 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(OC2CCCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is PJQKGFUCADQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c16-15(17,18)13-9-11(7-8-12(13)14(19)21)20-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,19,21).
What are the key properties of 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide?
4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 317.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 61071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).