2-(1,3-thiazol-2-yl)benzene-1,4-diamine

C9H9N3S — CID 12011831

IUPAC2-(1,3-thiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2nccs2)c1
InChIInChI=1S/C9H9N3S/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,10-11H2
InChIKeyNDSQCPUOJHJUJB-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.97
Rot. Bonds1

About 2-(1,3-thiazol-2-yl)benzene-1,4-diamine

2-(1,3-thiazol-2-yl)benzene-1,4-diamine (PubChem CID 12011831) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)benzene-1,4-diamine
PubChem CID12011831
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-(1,3-thiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2nccs2)c1
InChIInChI=1S/C9H9N3S/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,10-11H2
InChIKeyNDSQCPUOJHJUJB-UHFFFAOYSA-N
XLogP1.97
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.97
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-(1,3-thiazol-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-(1,3-thiazol-2-yl)benzene-1,4-diamine (CID 12011831) is 2-(1,3-thiazol-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-(1,3-thiazol-2-yl)benzene-1,4-diamine is Nc1ccc(N)c(-c2nccs2)c1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)benzene-1,4-diamine?
The InChIKey is NDSQCPUOJHJUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-6-1-2-8(11)7(5-6)9-12-3-4-13-9/h1-5H,10-11H2.
What are the key properties of 2-(1,3-thiazol-2-yl)benzene-1,4-diamine?
2-(1,3-thiazol-2-yl)benzene-1,4-diamine has a molecular weight of 191.26 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 12011831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).