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

C20H32N12S2 — CID 87207464

IUPAC1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C.C/N=C(\NC#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/2C10H16N6S/c2*1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h2*7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyOUHXQCMGQCFMIZ-UHFFFAOYSA-N
MW504.69 g/mol
LogP1.19
Rot. Bonds10

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

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 87207464) has the molecular formula C20H32N12S2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID87207464
Molecular FormulaC20H32N12S2
Molecular Weight504.69 g/mol
Exact Mass504.23
IUPAC Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C.C/N=C(\NC#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/2C10H16N6S/c2*1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h2*7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyOUHXQCMGQCFMIZ-UHFFFAOYSA-N
XLogP1.19
TPSA177.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Related Compounds

1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
CID 100961380
1-cyano-2-[2-(2-hydroxyethylamino)ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182484
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
CID 54113117
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
N-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-oxobutanamide
CID 110182748
2-cyano-N-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 110182675
1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88712545

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 87207464) is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1nc[nH]c1C.C/N=C(\NC#N)NCCSCc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is OUHXQCMGQCFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N6S/c2*1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h2*7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14).
What are the key properties of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 504.69 g/mol, XLogP of 1.19, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 87207464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).