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

C9H16BrN3S — CID 79400035

IUPAC2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1nc(Br)cs1
InChIInChI=1S/C9H16BrN3S/c1-3-9(4-2,6-11)13-8-12-7(10)5-14-8/h5H,3-4,6,11H2,1-2H3,(H,12,13)
InChIKeyFQSBMBBTOQCPIB-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.84
Rot. Bonds5

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

2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine (PubChem CID 79400035) has the molecular formula C9H16BrN3S and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine
PubChem CID79400035
Molecular FormulaC9H16BrN3S
Molecular Weight278.22 g/mol
Exact Mass277.02
IUPAC Name2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1nc(Br)cs1
InChIInChI=1S/C9H16BrN3S/c1-3-9(4-2,6-11)13-8-12-7(10)5-14-8/h5H,3-4,6,11H2,1-2H3,(H,12,13)
InChIKeyFQSBMBBTOQCPIB-UHFFFAOYSA-N
XLogP2.84
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine (CID 79400035) is 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine is CCC(CC)(CN)Nc1nc(Br)cs1.
What is the InChIKey of 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine?
The InChIKey is FQSBMBBTOQCPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3S/c1-3-9(4-2,6-11)13-8-12-7(10)5-14-8/h5H,3-4,6,11H2,1-2H3,(H,12,13).
What are the key properties of 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine?
2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine has a molecular weight of 278.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-1,3-thiazol-2-yl)-2-ethylbutane-1,2-diamine is sourced from PubChem (CID 79400035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).