2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine

C11H15BrN2O2S — CID 63923099

IUPAC2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c12-10-6-8(13)3-4-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyNQVOHOHFUHYYIW-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.02
Rot. Bonds2

About 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine

2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine (PubChem CID 63923099) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
PubChem CID63923099
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c12-10-6-8(13)3-4-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyNQVOHOHFUHYYIW-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.02
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

methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
CID 63923297
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
CID 64588325
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
N-(4-amino-2-bromophenyl)-1,1-dioxothiane-4-sulfonamide
CID 62084935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine (CID 63923099) is 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine is Nc1ccc(NC2CCCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine?
The InChIKey is NQVOHOHFUHYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-6-8(13)3-4-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7,13H2.
What are the key properties of 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine?
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 63923099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).