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

C10H15N5S2 — CID 54402517

IUPAC1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1csnc1C
InChIInChI=1S/C10H15N5S2/c1-8-9(6-17-15-8)5-16-4-3-13-10(12-2)14-7-11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyVOKTZQKEUDIACV-UHFFFAOYSA-N
MW269.40 g/mol
LogP1.33
Rot. Bonds5

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

1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 54402517) has the molecular formula C10H15N5S2 and a molecular weight of 269.40 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID54402517
Molecular FormulaC10H15N5S2
Molecular Weight269.40 g/mol
Exact Mass269.08
IUPAC Name1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1csnc1C
InChIInChI=1S/C10H15N5S2/c1-8-9(6-17-15-8)5-16-4-3-13-10(12-2)14-7-11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyVOKTZQKEUDIACV-UHFFFAOYSA-N
XLogP1.33
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 51.33
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-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 54402517) is 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1csnc1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is VOKTZQKEUDIACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S2/c1-8-9(6-17-15-8)5-16-4-3-13-10(12-2)14-7-11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 269.40 g/mol, XLogP of 1.33, 5 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-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 54402517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).