2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide

C13H18N2O2S2 — CID 107928586

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-4-12(11(7-9)13(14)18)15(2)10-5-6-19(16,17)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyRVYSANZOWYOEQR-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.25
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide (PubChem CID 107928586) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
PubChem CID107928586
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-4-12(11(7-9)13(14)18)15(2)10-5-6-19(16,17)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyRVYSANZOWYOEQR-UHFFFAOYSA-N
XLogP1.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.25
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

1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 107928908
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114903918
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098646
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide (CID 107928586) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide is Cc1ccc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide?
The InChIKey is RVYSANZOWYOEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-9-3-4-12(11(7-9)13(14)18)15(2)10-5-6-19(16,17)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).