1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine

C16H20N8S — CID 54113117

IUPAC1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
SMILESCc1[nH]cnc1CSCCN/C(=N/CC=Cc1cncnc1)NC#N
InChIInChI=1S/C16H20N8S/c1-13-15(24-12-23-13)9-25-6-5-21-16(22-10-17)20-4-2-3-14-7-18-11-19-8-14/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyNIMGOBUIYMHKEJ-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.47
Rot. Bonds8

About 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine

1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine (PubChem CID 54113117) has the molecular formula C16H20N8S and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
PubChem CID54113117
Molecular FormulaC16H20N8S
Molecular Weight356.46 g/mol
Exact Mass356.15
IUPAC Name1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
SMILESCc1[nH]cnc1CSCCN/C(=N/CC=Cc1cncnc1)NC#N
InChIInChI=1S/C16H20N8S/c1-13-15(24-12-23-13)9-25-6-5-21-16(22-10-17)20-4-2-3-14-7-18-11-19-8-14/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyNIMGOBUIYMHKEJ-UHFFFAOYSA-N
XLogP1.47
TPSA114.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine?
The IUPAC name of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine (CID 54113117) is 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine.
What is the SMILES notation for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine?
The canonical SMILES for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine is Cc1[nH]cnc1CSCCN/C(=N/CC=Cc1cncnc1)NC#N.
What is the InChIKey of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine?
The InChIKey is NIMGOBUIYMHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8S/c1-13-15(24-12-23-13)9-25-6-5-21-16(22-10-17)20-4-2-3-14-7-18-11-19-8-14/h2-3,7-8,11-12H,4-6,9H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine?
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine has a molecular weight of 356.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine is sourced from PubChem (CID 54113117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).