3-cycloheptyloxy-4-methylbenzenecarbothioamide

C15H21NOS — CID 107656527

IUPAC3-cycloheptyloxy-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OC1CCCCCC1
InChIInChI=1S/C15H21NOS/c1-11-8-9-12(15(16)18)10-14(11)17-13-6-4-2-3-5-7-13/h8-10,13H,2-7H2,1H3,(H2,16,18)
InChIKeyHVVIAPKUFGMZII-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.73
Rot. Bonds3

About 3-cycloheptyloxy-4-methylbenzenecarbothioamide

3-cycloheptyloxy-4-methylbenzenecarbothioamide (PubChem CID 107656527) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-cycloheptyloxy-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-cycloheptyloxy-4-methylbenzenecarbothioamide
PubChem CID107656527
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-cycloheptyloxy-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OC1CCCCCC1
InChIInChI=1S/C15H21NOS/c1-11-8-9-12(15(16)18)10-14(11)17-13-6-4-2-3-5-7-13/h8-10,13H,2-7H2,1H3,(H2,16,18)
InChIKeyHVVIAPKUFGMZII-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.73
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-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
2-cyclohexyloxy-4-fluoro-1-methylbenzene
CID 102990540
3-cycloheptyloxybenzenecarbothioamide
CID 82927368
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
2-cyclopentyloxy-4-ethyl-1-methylbenzene
CID 121457691
N'-hydroxy-4-methyl-3-(oxan-3-yloxy)benzenecarboximidamide
CID 107656852
3-cycloheptyloxy-5-methoxybenzenecarbothioamide
CID 103567350
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
4-cyclobutyloxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 76936695

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyloxy-4-methylbenzenecarbothioamide?
The IUPAC name of 3-cycloheptyloxy-4-methylbenzenecarbothioamide (CID 107656527) is 3-cycloheptyloxy-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-cycloheptyloxy-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-cycloheptyloxy-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1OC1CCCCCC1.
What is the InChIKey of 3-cycloheptyloxy-4-methylbenzenecarbothioamide?
The InChIKey is HVVIAPKUFGMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-8-9-12(15(16)18)10-14(11)17-13-6-4-2-3-5-7-13/h8-10,13H,2-7H2,1H3,(H2,16,18).
What are the key properties of 3-cycloheptyloxy-4-methylbenzenecarbothioamide?
3-cycloheptyloxy-4-methylbenzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyloxy-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).