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

C12H17N3O3S — CID 81038764

IUPAC4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
SMILESNC(=O)c1ccc(N)c(NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H17N3O3S/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyODXOLADGSOFDHT-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.36
Rot. Bonds4

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

4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide (PubChem CID 81038764) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
PubChem CID81038764
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
SMILESNC(=O)c1ccc(N)c(NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H17N3O3S/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16)
InChIKeyODXOLADGSOFDHT-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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

4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026
5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81040216
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
4-amino-3-[(1-hydroxycycloheptyl)methylamino]benzamide
CID 65123098
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
4-amino-3-(cyclopropylamino)benzamide
CID 63355783
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide
CID 66396196

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The IUPAC name of 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide (CID 81038764) is 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide.
What is the SMILES notation for 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The canonical SMILES for 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide is NC(=O)c1ccc(N)c(NCC2CCCS2(=O)=O)c1.
What is the InChIKey of 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
The InChIKey is ODXOLADGSOFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-10-4-3-8(12(14)16)6-11(10)15-7-9-2-1-5-19(9,17)18/h3-4,6,9,15H,1-2,5,7,13H2,(H2,14,16).
What are the key properties of 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide?
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide has a molecular weight of 283.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide is sourced from PubChem (CID 81038764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).