2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide

C15H22N2O2S — CID 81305905

IUPAC2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-3-17(10-12-5-4-8-19-12)14-9-11(18-2)6-7-13(14)15(16)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,20)
InChIKeyYQAZAAXMPBIYLE-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.33
Rot. Bonds6

About 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide

2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide (PubChem CID 81305905) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
PubChem CID81305905
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-3-17(10-12-5-4-8-19-12)14-9-11(18-2)6-7-13(14)15(16)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,20)
InChIKeyYQAZAAXMPBIYLE-UHFFFAOYSA-N
XLogP2.33
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 81303078
5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
CID 61434621
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methoxybenzenecarbothioamide
CID 81306601
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
2-(aminomethyl)-5-methoxy-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81298982
4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 62303105
1-N-ethyl-2-iodo-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 66094780
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 114949468

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide (CID 81305905) is 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide is CCN(CC1CCCO1)c1cc(OC)ccc1C(N)=S.
What is the InChIKey of 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide?
The InChIKey is YQAZAAXMPBIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-17(10-12-5-4-8-19-12)14-9-11(18-2)6-7-13(14)15(16)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,20).
What are the key properties of 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide?
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81305905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).