2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide

C12H17N3O3S — CID 63924747

IUPAC2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
SMILESNC(=O)c1cc(NC2CCCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H17N3O3S/c13-11-4-3-8(6-10(11)12(14)16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyKUTYRZNFYRICRJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.36
Rot. Bonds3

About 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide

2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide (PubChem CID 63924747) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
PubChem CID63924747
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
SMILESNC(=O)c1cc(NC2CCCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H17N3O3S/c13-11-4-3-8(6-10(11)12(14)16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyKUTYRZNFYRICRJ-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

1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
4-[(1,1-dioxothian-3-yl)amino]pyridine-2-carboxamide
CID 63923173
2-amino-5-[(4-methylcycloheptyl)amino]benzamide
CID 114101707
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
2-amino-5-[(3-ethylcyclohexyl)amino]benzamide
CID 64743019
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide?
The IUPAC name of 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide (CID 63924747) is 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide.
What is the SMILES notation for 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide?
The canonical SMILES for 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide is NC(=O)c1cc(NC2CCCS(=O)(=O)C2)ccc1N.
What is the InChIKey of 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide?
The InChIKey is KUTYRZNFYRICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-11-4-3-8(6-10(11)12(14)16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16).
What are the key properties of 2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide?
2-amino-5-[(1,1-dioxothian-3-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-5-[(1,1-dioxothian-3-yl)amino]benzamide is sourced from PubChem (CID 63924747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).