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

C13H11N3S2 — CID 1092471

IUPAC4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C13H11N3S2/c14-9-3-5-10(6-4-9)15-13-16-11(8-18-13)12-2-1-7-17-12/h1-8H,14H2,(H,15,16)
InChIKeyQZGVAMGHZCSIRV-UHFFFAOYSA-N
MW273.39 g/mol
LogP4.20
Rot. Bonds3

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

4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine (PubChem CID 1092471) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
PubChem CID1092471
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C13H11N3S2/c14-9-3-5-10(6-4-9)15-13-16-11(8-18-13)12-2-1-7-17-12/h1-8H,14H2,(H,15,16)
InChIKeyQZGVAMGHZCSIRV-UHFFFAOYSA-N
XLogP4.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine (CID 1092471) is 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3cccs3)cs2)cc1.
What is the InChIKey of 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?
The InChIKey is QZGVAMGHZCSIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c14-9-3-5-10(6-4-9)15-13-16-11(8-18-13)12-2-1-7-17-12/h1-8H,14H2,(H,15,16).
What are the key properties of 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?
4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine has a molecular weight of 273.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 1092471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).