1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine

C7H12BrN3S — CID 115303713

IUPAC1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1nc(Br)cs1
InChIInChI=1S/C7H12BrN3S/c1-7(2,9)4-10-6-11-5(8)3-12-6/h3H,4,9H2,1-2H3,(H,10,11)
InChIKeyYPZLRVVVKOMLLP-UHFFFAOYSA-N
MW250.16 g/mol
LogP2.05
Rot. Bonds3

About 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine

1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine (PubChem CID 115303713) has the molecular formula C7H12BrN3S and a molecular weight of 250.16 g/mol. Its IUPAC name is 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine
PubChem CID115303713
Molecular FormulaC7H12BrN3S
Molecular Weight250.16 g/mol
Exact Mass248.99
IUPAC Name1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1nc(Br)cs1
InChIInChI=1S/C7H12BrN3S/c1-7(2,9)4-10-6-11-5(8)3-12-6/h3H,4,9H2,1-2H3,(H,10,11)
InChIKeyYPZLRVVVKOMLLP-UHFFFAOYSA-N
XLogP2.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine (CID 115303713) is 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine is CC(C)(N)CNc1nc(Br)cs1.
What is the InChIKey of 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine?
The InChIKey is YPZLRVVVKOMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3S/c1-7(2,9)4-10-6-11-5(8)3-12-6/h3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine?
1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine has a molecular weight of 250.16 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-1,3-thiazol-2-yl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115303713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).