N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride

C13H19ClN2O3S — CID 119441093

IUPACN-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
SMILESCNCc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-14-8-10-3-2-4-12(7-10)15-13(16)11-5-6-19(17,18)9-11;/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16);1H
InChIKeySNZSIYCKRRBOBU-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.20
Rot. Bonds4

About N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride

N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride (PubChem CID 119441093) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
PubChem CID119441093
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
SMILESCNCc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-14-8-10-3-2-4-12(7-10)15-13(16)11-5-6-19(17,18)9-11;/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16);1H
InChIKeySNZSIYCKRRBOBU-UHFFFAOYSA-N
XLogP1.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
1,1-dioxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiolane-3-carboxamide
CID 18140060
N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441034
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride (CID 119441093) is N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride is CNCc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1.Cl.
What is the InChIKey of N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride?
The InChIKey is SNZSIYCKRRBOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-14-8-10-3-2-4-12(7-10)15-13(16)11-5-6-19(17,18)9-11;/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16);1H.
What are the key properties of N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride?
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride is sourced from PubChem (CID 119441093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).