5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide

C13H18N2O2S2 — CID 107928832

IUPAC5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2(C)CCS(=O)(=O)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-4-11(10(7-9)12(14)18)15-13(2)5-6-19(16,17)8-13/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyHQBVSGFDSMPOMW-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.62
Rot. Bonds3

About 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide

5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide (PubChem CID 107928832) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
PubChem CID107928832
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2(C)CCS(=O)(=O)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-4-11(10(7-9)12(14)18)15-13(2)5-6-19(16,17)8-13/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyHQBVSGFDSMPOMW-UHFFFAOYSA-N
XLogP1.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
CID 64590243
2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
CID 63063432
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
4-methyl-2-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzamide
CID 31522879
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 114017130
4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 103590227
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide (CID 107928832) is 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide is Cc1ccc(NC2(C)CCS(=O)(=O)C2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is HQBVSGFDSMPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-9-3-4-11(10(7-9)12(14)18)15-13(2)5-6-19(16,17)8-13/h3-4,7,15H,5-6,8H2,1-2H3,(H2,14,18).
What are the key properties of 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).