2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine

C7H12N4S2 — CID 57003616

IUPAC2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine
SMILESCSC(C)(N=C(N)N)c1nccs1
InChIInChI=1S/C7H12N4S2/c1-7(12-2,11-6(8)9)5-10-3-4-13-5/h3-4H,1-2H3,(H4,8,9,11)
InChIKeyHKEFBJQCCGTWIY-UHFFFAOYSA-N
MW216.34 g/mol
LogP0.95
Rot. Bonds3

About 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine

2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 57003616) has the molecular formula C7H12N4S2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID57003616
Molecular FormulaC7H12N4S2
Molecular Weight216.34 g/mol
Exact Mass216.05
IUPAC Name2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine
SMILESCSC(C)(N=C(N)N)c1nccs1
InChIInChI=1S/C7H12N4S2/c1-7(12-2,11-6(8)9)5-10-3-4-13-5/h3-4H,1-2H3,(H4,8,9,11)
InChIKeyHKEFBJQCCGTWIY-UHFFFAOYSA-N
XLogP0.95
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine (CID 57003616) is 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine is CSC(C)(N=C(N)N)c1nccs1.
What is the InChIKey of 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is HKEFBJQCCGTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-7(12-2,11-6(8)9)5-10-3-4-13-5/h3-4H,1-2H3,(H4,8,9,11).
What are the key properties of 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine?
2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 216.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfanyl-1-(1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 57003616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).