3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide

C15H21NO3S — CID 65160952

IUPAC3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCC1CCCO1
InChIInChI=1S/C15H21NO3S/c1-17-14-10-11(15(16)20)6-7-13(14)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,16,20)
InChIKeyOCMNOLVJBSYUOM-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.67
Rot. Bonds7

About 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide

3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide (PubChem CID 65160952) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
PubChem CID65160952
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCC1CCCO1
InChIInChI=1S/C15H21NO3S/c1-17-14-10-11(15(16)20)6-7-13(14)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,16,20)
InChIKeyOCMNOLVJBSYUOM-UHFFFAOYSA-N
XLogP2.67
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-methoxy-4-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 65162787
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177
2-[2-[4-(chloromethyl)-2-methoxyphenoxy]ethyl]oxolane
CID 65162791
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
(1S)-1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 82001183
[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 65162887
1-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]-N-methylmethanamine
CID 65158967
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
[5-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 107694623

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide (CID 65160952) is 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCCC1CCCO1.
What is the InChIKey of 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The InChIKey is OCMNOLVJBSYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-17-14-10-11(15(16)20)6-7-13(14)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,16,20).
What are the key properties of 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide has a molecular weight of 295.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 65160952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).