2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide

C12H17N3O3S — CID 115544921

IUPAC2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide
SMILESNC(=O)c1cccc(NC2CCS(=O)(=O)CC2)c1N
InChIInChI=1S/C12H17N3O3S/c13-11-9(12(14)16)2-1-3-10(11)15-8-4-6-19(17,18)7-5-8/h1-3,8,15H,4-7,13H2,(H2,14,16)
InChIKeyMNXIJYDEBYDDDA-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.36
Rot. Bonds3

About 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide

2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide (PubChem CID 115544921) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide
PubChem CID115544921
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide
SMILESNC(=O)c1cccc(NC2CCS(=O)(=O)CC2)c1N
InChIInChI=1S/C12H17N3O3S/c13-11-9(12(14)16)2-1-3-10(11)15-8-4-6-19(17,18)7-5-8/h1-3,8,15H,4-7,13H2,(H2,14,16)
InChIKeyMNXIJYDEBYDDDA-UHFFFAOYSA-N
XLogP0.36
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(oxolan-3-ylamino)benzamide
CID 115546663
2-amino-3-[(4-propylcyclohexyl)amino]benzamide
CID 115545356
2-(cyclopropylamino)benzamide
CID 119089293
2-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43694058
3-[(4-aminocyclohexyl)amino]-2-methylbenzamide
CID 79723896
N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
CID 43511461
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
3-[(3-aminocyclobutyl)amino]-2-methylbenzamide
CID 80560029
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
2-amino-3-(2-cyclopropylethylamino)benzamide
CID 115546423
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide?
The IUPAC name of 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide (CID 115544921) is 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide.
What is the SMILES notation for 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide?
The canonical SMILES for 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide is NC(=O)c1cccc(NC2CCS(=O)(=O)CC2)c1N.
What is the InChIKey of 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide?
The InChIKey is MNXIJYDEBYDDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-11-9(12(14)16)2-1-3-10(11)15-8-4-6-19(17,18)7-5-8/h1-3,8,15H,4-7,13H2,(H2,14,16).
What are the key properties of 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide?
2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide has a molecular weight of 283.35 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide is sourced from PubChem (CID 115544921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).