3-cycloheptyloxybenzenecarbothioamide

C14H19NOS — CID 82927368

IUPAC3-cycloheptyloxybenzenecarbothioamide
SMILESNC(=S)c1cccc(OC2CCCCCC2)c1
InChIInChI=1S/C14H19NOS/c15-14(17)11-6-5-9-13(10-11)16-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H2,15,17)
InChIKeyKNPSRPSRDBNSAL-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.42
Rot. Bonds3

About 3-cycloheptyloxybenzenecarbothioamide

3-cycloheptyloxybenzenecarbothioamide (PubChem CID 82927368) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-cycloheptyloxybenzenecarbothioamide.

Molecular Properties

Compound Name3-cycloheptyloxybenzenecarbothioamide
PubChem CID82927368
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-cycloheptyloxybenzenecarbothioamide
SMILESNC(=S)c1cccc(OC2CCCCCC2)c1
InChIInChI=1S/C14H19NOS/c15-14(17)11-6-5-9-13(10-11)16-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H2,15,17)
InChIKeyKNPSRPSRDBNSAL-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.42
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

3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
3-cyclopentyloxybenzamide
CID 71932153
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
CID 43291051
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
3-cycloheptyloxy-5-methoxybenzenecarbothioamide
CID 103567350
3-cycloheptyloxy-4-methylbenzenecarbothioamide
CID 107656527
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
(3-methylphenoxy)cyclononane
CID 145391482
4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
CID 61071026
(1-aminocyclobutyl)-(3-cyclopropyloxyphenyl)methanone
CID 114523853
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyloxybenzenecarbothioamide?
The IUPAC name of 3-cycloheptyloxybenzenecarbothioamide (CID 82927368) is 3-cycloheptyloxybenzenecarbothioamide.
What is the SMILES notation for 3-cycloheptyloxybenzenecarbothioamide?
The canonical SMILES for 3-cycloheptyloxybenzenecarbothioamide is NC(=S)c1cccc(OC2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptyloxybenzenecarbothioamide?
The InChIKey is KNPSRPSRDBNSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c15-14(17)11-6-5-9-13(10-11)16-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H2,15,17).
What are the key properties of 3-cycloheptyloxybenzenecarbothioamide?
3-cycloheptyloxybenzenecarbothioamide has a molecular weight of 249.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyloxybenzenecarbothioamide is sourced from PubChem (CID 82927368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).