2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine

C9H12N6S2 — CID 18953927

IUPAC2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
SMILESNCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H12N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1-2,10H2,(H4,11,12,14,15)
InChIKeyJNACSVOBBHHQAN-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.67
Rot. Bonds4

About 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine (PubChem CID 18953927) has the molecular formula C9H12N6S2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
PubChem CID18953927
Molecular FormulaC9H12N6S2
Molecular Weight268.37 g/mol
Exact Mass268.06
IUPAC Name2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
SMILESNCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H12N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1-2,10H2,(H4,11,12,14,15)
InChIKeyJNACSVOBBHHQAN-UHFFFAOYSA-N
XLogP0.67
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine (CID 18953927) is 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine is NCCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JNACSVOBBHHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1-2,10H2,(H4,11,12,14,15).
What are the key properties of 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 268.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 18953927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).