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

C8H11N5S2 — CID 161001500

IUPAC2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
SMILESCC(C#N)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H11N5S2/c1-5(2-9)14-3-6-4-15-8(12-6)13-7(10)11/h4-5H,3H2,1H3,(H4,10,11,12,13)
InChIKeyTVXZVSURSGUYCJ-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.19
Rot. Bonds4

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

2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine (PubChem CID 161001500) has the molecular formula C8H11N5S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
PubChem CID161001500
Molecular FormulaC8H11N5S2
Molecular Weight241.34 g/mol
Exact Mass241.05
IUPAC Name2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
SMILESCC(C#N)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H11N5S2/c1-5(2-9)14-3-6-4-15-8(12-6)13-7(10)11/h4-5H,3H2,1H3,(H4,10,11,12,13)
InChIKeyTVXZVSURSGUYCJ-UHFFFAOYSA-N
XLogP1.19
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine (CID 161001500) is 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine is CC(C#N)SCc1csc(N=C(N)N)n1.
What is the InChIKey of 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is TVXZVSURSGUYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S2/c1-5(2-9)14-3-6-4-15-8(12-6)13-7(10)11/h4-5H,3H2,1H3,(H4,10,11,12,13).
What are the key properties of 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine?
2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 241.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 161001500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).