1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine

C11H17N5S2 — CID 54197010

IUPAC1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine
SMILESC/N=C(\NC#N)NCCCSCc1csnc1C
InChIInChI=1S/C11H17N5S2/c1-9-10(7-18-16-9)6-17-5-3-4-14-11(13-2)15-8-12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyPMNPIHUEXHHBDI-UHFFFAOYSA-N
MW283.43 g/mol
LogP1.72
Rot. Bonds6

About 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine

1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine (PubChem CID 54197010) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine
PubChem CID54197010
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine
SMILESC/N=C(\NC#N)NCCCSCc1csnc1C
InChIInChI=1S/C11H17N5S2/c1-9-10(7-18-16-9)6-17-5-3-4-14-11(13-2)15-8-12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyPMNPIHUEXHHBDI-UHFFFAOYSA-N
XLogP1.72
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine (CID 54197010) is 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine is C/N=C(\NC#N)NCCCSCc1csnc1C.
What is the InChIKey of 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine?
The InChIKey is PMNPIHUEXHHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-9-10(7-18-16-9)6-17-5-3-4-14-11(13-2)15-8-12/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine?
1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine has a molecular weight of 283.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]propyl]guanidine is sourced from PubChem (CID 54197010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).