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

C12H17N3O3S — CID 62132713

IUPAC2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
SMILESNC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H17N3O3S/c13-11-2-1-9(5-10(11)12(14)16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16)
InChIKeyDRKSOLIJCHHVPY-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.21
Rot. Bonds4

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

2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide (PubChem CID 62132713) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide.

Molecular Properties

Compound Name2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
PubChem CID62132713
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
SMILESNC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H17N3O3S/c13-11-2-1-9(5-10(11)12(14)16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16)
InChIKeyDRKSOLIJCHHVPY-UHFFFAOYSA-N
XLogP0.21
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.21
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

ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
2-amino-5-[(4-methylmorpholin-2-yl)methylamino]benzamide
CID 79071800
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934889

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide?
The IUPAC name of 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide (CID 62132713) is 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide.
What is the SMILES notation for 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide?
The canonical SMILES for 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide is NC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide?
The InChIKey is DRKSOLIJCHHVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-11-2-1-9(5-10(11)12(14)16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8,15H,3-4,6-7,13H2,(H2,14,16).
What are the key properties of 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide?
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide has a molecular weight of 283.35 g/mol, XLogP of 0.21, 4 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-dioxothiolan-3-yl)methylamino]benzamide is sourced from PubChem (CID 62132713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).