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

C9H8N6S2 — CID 18953853

IUPAC2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
SMILESN#CCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H8N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1H2,(H4,11,12,14,15)
InChIKeyNLIJVUXYLYMSMZ-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.24
Rot. Bonds3

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

2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine (PubChem CID 18953853) has the molecular formula C9H8N6S2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
PubChem CID18953853
Molecular FormulaC9H8N6S2
Molecular Weight264.34 g/mol
Exact Mass264.03
IUPAC Name2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
SMILESN#CCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C9H8N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1H2,(H4,11,12,14,15)
InChIKeyNLIJVUXYLYMSMZ-UHFFFAOYSA-N
XLogP1.24
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
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-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine (CID 18953853) is 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine is N#CCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is NLIJVUXYLYMSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S2/c10-2-1-7-13-5(3-16-7)6-4-17-9(14-6)15-8(11)12/h3-4H,1H2,(H4,11,12,14,15).
What are the key properties of 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 264.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 18953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).