4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide

C14H19NO3S — CID 81303078

IUPAC4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCC2CCCCO2)c1
InChIInChI=1S/C14H19NO3S/c1-16-10-5-6-12(14(15)19)13(8-10)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyYVAWSJYTABHLMS-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.28
Rot. Bonds5

About 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide

4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide (PubChem CID 81303078) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
PubChem CID81303078
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCC2CCCCO2)c1
InChIInChI=1S/C14H19NO3S/c1-16-10-5-6-12(14(15)19)13(8-10)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyYVAWSJYTABHLMS-UHFFFAOYSA-N
XLogP2.28
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 61267945
[5-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 43591968
(NE)-N-[1-[4-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 82001539
1-[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 61268338
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 62497722
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide (CID 81303078) is 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide is COc1ccc(C(N)=S)c(OCC2CCCCO2)c1.
What is the InChIKey of 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide?
The InChIKey is YVAWSJYTABHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-16-10-5-6-12(14(15)19)13(8-10)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,19).
What are the key properties of 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide?
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide has a molecular weight of 281.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 81303078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).