3-(oxan-4-yloxy)benzenecarbothioamide

C12H15NO2S — CID 63936632

IUPAC3-(oxan-4-yloxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C12H15NO2S/c13-12(16)9-2-1-3-11(8-9)15-10-4-6-14-7-5-10/h1-3,8,10H,4-7H2,(H2,13,16)
InChIKeyNZSWPXHCMBCKQQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.88
Rot. Bonds3

About 3-(oxan-4-yloxy)benzenecarbothioamide

3-(oxan-4-yloxy)benzenecarbothioamide (PubChem CID 63936632) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(oxan-4-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-(oxan-4-yloxy)benzenecarbothioamide
PubChem CID63936632
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(oxan-4-yloxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C12H15NO2S/c13-12(16)9-2-1-3-11(8-9)15-10-4-6-14-7-5-10/h1-3,8,10H,4-7H2,(H2,13,16)
InChIKeyNZSWPXHCMBCKQQ-UHFFFAOYSA-N
XLogP1.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.88
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
3-(oxan-4-yloxy)benzoic acid
CID 23149060
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
4-phenoxyoxane
CID 58483739
3-cyclopentyloxybenzamide
CID 71932153
1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 63935830
(1R)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 78955112
N-(3-carbamothioylphenyl)-2-(oxan-4-yloxy)acetamide
CID 61287173
4-[3-(trifluoromethyl)phenoxy]oxane
CID 53217062
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
2-(methylamino)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 115005110

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yloxy)benzenecarbothioamide?
The IUPAC name of 3-(oxan-4-yloxy)benzenecarbothioamide (CID 63936632) is 3-(oxan-4-yloxy)benzenecarbothioamide.
What is the SMILES notation for 3-(oxan-4-yloxy)benzenecarbothioamide?
The canonical SMILES for 3-(oxan-4-yloxy)benzenecarbothioamide is NC(=S)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-yloxy)benzenecarbothioamide?
The InChIKey is NZSWPXHCMBCKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c13-12(16)9-2-1-3-11(8-9)15-10-4-6-14-7-5-10/h1-3,8,10H,4-7H2,(H2,13,16).
What are the key properties of 3-(oxan-4-yloxy)benzenecarbothioamide?
3-(oxan-4-yloxy)benzenecarbothioamide has a molecular weight of 237.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yloxy)benzenecarbothioamide is sourced from PubChem (CID 63936632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).