2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide

C16H22N2O2S — CID 106789053

IUPAC2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2CCC(C)CCC2=O)ccc1C(N)=S
InChIInChI=1S/C16H22N2O2S/c1-11-3-6-15(19)18(8-7-11)10-12-4-5-13(16(17)21)14(9-12)20-2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,17,21)
InChIKeyCUJOSFKGRABXEF-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.48
Rot. Bonds4

About 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide

2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 106789053) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID106789053
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2CCC(C)CCC2=O)ccc1C(N)=S
InChIInChI=1S/C16H22N2O2S/c1-11-3-6-15(19)18(8-7-11)10-12-4-5-13(16(17)21)14(9-12)20-2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,17,21)
InChIKeyCUJOSFKGRABXEF-UHFFFAOYSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.48
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-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 106788878
2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 106789013
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
N'-hydroxy-2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 106789288
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
CID 65284291
methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
CID 115461206

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide (CID 106789053) is 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide is COc1cc(CN2CCC(C)CCC2=O)ccc1C(N)=S.
What is the InChIKey of 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is CUJOSFKGRABXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-3-6-15(19)18(8-7-11)10-12-4-5-13(16(17)21)14(9-12)20-2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H2,17,21).
What are the key properties of 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 106789053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).