4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine

C11H15BrN2O2S — CID 62133428

IUPAC4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15BrN2O2S/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyLGYIKAUJGKIMGA-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.88
Rot. Bonds3

About 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine (PubChem CID 62133428) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
PubChem CID62133428
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15BrN2O2S/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyLGYIKAUJGKIMGA-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593147
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934889
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine (CID 62133428) is 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is LGYIKAUJGKIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 319.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62133428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).