4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide

C13H18N2O3S — CID 54983212

IUPAC4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H18N2O3S/c1-10-3-2-4-11(9-10)15-13(12(14)16)5-7-19(17,18)8-6-13/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeyCULBBJUSOKXZAM-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.84
Rot. Bonds3

About 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide

4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide (PubChem CID 54983212) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
PubChem CID54983212
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H18N2O3S/c1-10-3-2-4-11(9-10)15-13(12(14)16)5-7-19(17,18)8-6-13/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeyCULBBJUSOKXZAM-UHFFFAOYSA-N
XLogP0.84
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54891733
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-N-(3-methylphenyl)acetamide
CID 41411938
1-(1-carbamothioylcyclopentyl)-3-(3-methylphenyl)urea
CID 61122216
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
2-(4-carbamothioyl-4-methylpiperidin-1-yl)-N-(3-methylphenyl)acetamide
CID 107161677

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide (CID 54983212) is 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide is Cc1cccc(NC2(C(N)=O)CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide?
The InChIKey is CULBBJUSOKXZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-3-2-4-11(9-10)15-13(12(14)16)5-7-19(17,18)8-6-13/h2-4,9,15H,5-8H2,1H3,(H2,14,16).
What are the key properties of 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide?
4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide has a molecular weight of 282.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 54983212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).