1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine

C12H19N5S2 — CID 54066319

IUPAC1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
SMILESCCc1nc(CSCCN/C(=N/C)NC#N)sc1C
InChIInChI=1S/C12H19N5S2/c1-4-10-9(2)19-11(17-10)7-18-6-5-15-12(14-3)16-8-13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyMDFYAOZTOVHNTI-UHFFFAOYSA-N
MW297.45 g/mol
LogP1.89
Rot. Bonds6

About 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine

1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 54066319) has the molecular formula C12H19N5S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID54066319
Molecular FormulaC12H19N5S2
Molecular Weight297.45 g/mol
Exact Mass297.11
IUPAC Name1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine
SMILESCCc1nc(CSCCN/C(=N/C)NC#N)sc1C
InChIInChI=1S/C12H19N5S2/c1-4-10-9(2)19-11(17-10)7-18-6-5-15-12(14-3)16-8-13/h4-7H2,1-3H3,(H2,14,15,16)
InChIKeyMDFYAOZTOVHNTI-UHFFFAOYSA-N
XLogP1.89
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 51.89
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-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine (CID 54066319) is 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine is CCc1nc(CSCCN/C(=N/C)NC#N)sc1C.
What is the InChIKey of 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is MDFYAOZTOVHNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S2/c1-4-10-9(2)19-11(17-10)7-18-6-5-15-12(14-3)16-8-13/h4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 297.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 54066319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).