3-cycloheptyloxy-5-methoxybenzenecarbothioamide

C15H21NO2S — CID 103567350

IUPAC3-cycloheptyloxy-5-methoxybenzenecarbothioamide
SMILESCOc1cc(OC2CCCCCC2)cc(C(N)=S)c1
InChIInChI=1S/C15H21NO2S/c1-17-13-8-11(15(16)19)9-14(10-13)18-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,19)
InChIKeyJBTJMGPVFLMVPY-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.43
Rot. Bonds4

About 3-cycloheptyloxy-5-methoxybenzenecarbothioamide

3-cycloheptyloxy-5-methoxybenzenecarbothioamide (PubChem CID 103567350) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-cycloheptyloxy-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-cycloheptyloxy-5-methoxybenzenecarbothioamide
PubChem CID103567350
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-cycloheptyloxy-5-methoxybenzenecarbothioamide
SMILESCOc1cc(OC2CCCCCC2)cc(C(N)=S)c1
InChIInChI=1S/C15H21NO2S/c1-17-13-8-11(15(16)19)9-14(10-13)18-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,19)
InChIKeyJBTJMGPVFLMVPY-UHFFFAOYSA-N
XLogP3.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cycloheptyloxybenzenecarbothioamide
CID 82927368
N'-hydroxy-3-methoxy-5-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 103567551
4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
CID 81286677
3-cyclohexyloxy-5-methylbenzamide
CID 143171162
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
3,5-dicyclohexyloxyphenol
CID 21489857
3-cycloheptyloxy-4-methylbenzenecarbothioamide
CID 107656527
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyloxy-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-cycloheptyloxy-5-methoxybenzenecarbothioamide (CID 103567350) is 3-cycloheptyloxy-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-cycloheptyloxy-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-cycloheptyloxy-5-methoxybenzenecarbothioamide is COc1cc(OC2CCCCCC2)cc(C(N)=S)c1.
What is the InChIKey of 3-cycloheptyloxy-5-methoxybenzenecarbothioamide?
The InChIKey is JBTJMGPVFLMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-17-13-8-11(15(16)19)9-14(10-13)18-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,19).
What are the key properties of 3-cycloheptyloxy-5-methoxybenzenecarbothioamide?
3-cycloheptyloxy-5-methoxybenzenecarbothioamide has a molecular weight of 279.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyloxy-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).