3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide

C13H18N2O2S2 — CID 43648754

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S2/c1-15(12-5-6-19(16,17)9-12)8-10-3-2-4-11(7-10)13(14)18/h2-4,7,12H,5-6,8-9H2,1H3,(H2,14,18)
InChIKeyOWASZVWMHIFUKO-UHFFFAOYSA-N
MW298.43 g/mol
LogP0.94
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide (PubChem CID 43648754) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
PubChem CID43648754
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S2/c1-15(12-5-6-19(16,17)9-12)8-10-3-2-4-11(7-10)13(14)18/h2-4,7,12H,5-6,8-9H2,1H3,(H2,14,18)
InChIKeyOWASZVWMHIFUKO-UHFFFAOYSA-N
XLogP0.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]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

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 99937969
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide (CID 43648754) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide?
The InChIKey is OWASZVWMHIFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-15(12-5-6-19(16,17)9-12)8-10-3-2-4-11(7-10)13(14)18/h2-4,7,12H,5-6,8-9H2,1H3,(H2,14,18).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43648754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).