1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine

C8H12N6S2 — CID 88768405

IUPAC1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCSc1nncs1
InChIInChI=1S/C8H12N6S2/c1-10-7(12-5-9)11-3-2-4-15-8-14-13-6-16-8/h6H,2-4H2,1H3,(H2,10,11,12)
InChIKeyKRBLFIBPXPMDGO-UHFFFAOYSA-N
MW256.36 g/mol
LogP0.67
Rot. Bonds5

About 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine

1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 88768405) has the molecular formula C8H12N6S2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID88768405
Molecular FormulaC8H12N6S2
Molecular Weight256.36 g/mol
Exact Mass256.06
IUPAC Name1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCSc1nncs1
InChIInChI=1S/C8H12N6S2/c1-10-7(12-5-9)11-3-2-4-15-8-14-13-6-16-8/h6H,2-4H2,1H3,(H2,10,11,12)
InChIKeyKRBLFIBPXPMDGO-UHFFFAOYSA-N
XLogP0.67
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine (CID 88768405) is 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine is C/N=C(\NC#N)NCCCSc1nncs1.
What is the InChIKey of 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is KRBLFIBPXPMDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S2/c1-10-7(12-5-9)11-3-2-4-15-8-14-13-6-16-8/h6H,2-4H2,1H3,(H2,10,11,12).
What are the key properties of 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine?
1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 256.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 88768405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).