5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide

C14H19NO2S — CID 107929588

IUPAC5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
SMILESCc1ccc(OCC2CCOCC2)c(C(N)=S)c1
InChIInChI=1S/C14H19NO2S/c1-10-2-3-13(12(8-10)14(15)18)17-9-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H2,15,18)
InChIKeyQNSOCZWYYSDPOP-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.43
Rot. Bonds4

About 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide

5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide (PubChem CID 107929588) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
PubChem CID107929588
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
SMILESCc1ccc(OCC2CCOCC2)c(C(N)=S)c1
InChIInChI=1S/C14H19NO2S/c1-10-2-3-13(12(8-10)14(15)18)17-9-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H2,15,18)
InChIKeyQNSOCZWYYSDPOP-UHFFFAOYSA-N
XLogP2.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.43
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

2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 63667463
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 63325810
N-methyl-1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]methanamine
CID 55204163
3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 62384806
2-(cyclopentylmethoxy)-5-methylbenzenecarboximidamide
CID 107930853
[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
CID 54595110
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
CID 107929464
[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
CID 63216780

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide (CID 107929588) is 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide is Cc1ccc(OCC2CCOCC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The InChIKey is QNSOCZWYYSDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-2-3-13(12(8-10)14(15)18)17-9-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3,(H2,15,18).
What are the key properties of 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide has a molecular weight of 265.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 107929588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).