2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine

C10H10BrN3S — CID 63830938

IUPAC2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cscn2)c(Br)c1
InChIInChI=1S/C10H10BrN3S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2
InChIKeyRTOUFORVOKIERN-UHFFFAOYSA-N
MW284.18 g/mol
LogP3.10
Rot. Bonds3

About 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine

2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine (PubChem CID 63830938) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
PubChem CID63830938
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cscn2)c(Br)c1
InChIInChI=1S/C10H10BrN3S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2
InChIKeyRTOUFORVOKIERN-UHFFFAOYSA-N
XLogP3.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine (CID 63830938) is 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCc2cscn2)c(Br)c1.
What is the InChIKey of 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine?
The InChIKey is RTOUFORVOKIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c11-9-3-7(12)1-2-10(9)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2.
What are the key properties of 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine?
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine has a molecular weight of 284.18 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 63830938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).