acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C12H20N6O2S — CID 24886963

IUPACacetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C.CC(=O)O
InChIInChI=1S/C10H16N6S.C2H4O2/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;1-2(3)4/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H3,(H,3,4)
InChIKeySLJQIKQUFMDEGC-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.69
Rot. Bonds5

About acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 24886963) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Nameacetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID24886963
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Nameacetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C.CC(=O)O
InChIInChI=1S/C10H16N6S.C2H4O2/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;1-2(3)4/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H3,(H,3,4)
InChIKeySLJQIKQUFMDEGC-UHFFFAOYSA-N
XLogP0.69
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 24886963) is acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1nc[nH]c1C.CC(=O)O.
What is the InChIKey of acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is SLJQIKQUFMDEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S.C2H4O2/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;1-2(3)4/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 312.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 24886963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).