4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine

C11H11BrN2S — CID 65283505

IUPAC4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine
SMILESCc1cc(Br)c(-c2ccc(N)cc2N)s1
InChIInChI=1S/C11H11BrN2S/c1-6-4-9(12)11(15-6)8-3-2-7(13)5-10(8)14/h2-5H,13-14H2,1H3
InChIKeyWVUIXXUWTLIWTC-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.65
Rot. Bonds1

About 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine

4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine (PubChem CID 65283505) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine
PubChem CID65283505
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine
SMILESCc1cc(Br)c(-c2ccc(N)cc2N)s1
InChIInChI=1S/C11H11BrN2S/c1-6-4-9(12)11(15-6)8-3-2-7(13)5-10(8)14/h2-5H,13-14H2,1H3
InChIKeyWVUIXXUWTLIWTC-UHFFFAOYSA-N
XLogP3.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine (CID 65283505) is 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine is Cc1cc(Br)c(-c2ccc(N)cc2N)s1.
What is the InChIKey of 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine?
The InChIKey is WVUIXXUWTLIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-6-4-9(12)11(15-6)8-3-2-7(13)5-10(8)14/h2-5H,13-14H2,1H3.
What are the key properties of 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine?
4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine has a molecular weight of 283.19 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylthiophen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 65283505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).