1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine

C8H15N5S — CID 13499383

IUPAC1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCSCc1cnc[nH]1
InChIInChI=1S/C8H15N5S/c1-10-8(9)12-2-3-14-5-7-4-11-6-13-7/h4,6H,2-3,5H2,1H3,(H,11,13)(H3,9,10,12)
InChIKeyNDHUYSCLKPIART-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.18
Rot. Bonds5

About 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine

1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine (PubChem CID 13499383) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
PubChem CID13499383
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCSCc1cnc[nH]1
InChIInChI=1S/C8H15N5S/c1-10-8(9)12-2-3-14-5-7-4-11-6-13-7/h4,6H,2-3,5H2,1H3,(H,11,13)(H3,9,10,12)
InChIKeyNDHUYSCLKPIART-UHFFFAOYSA-N
XLogP0.18
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine (CID 13499383) is 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine is C/N=C(\N)NCCSCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The InChIKey is NDHUYSCLKPIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-10-8(9)12-2-3-14-5-7-4-11-6-13-7/h4,6H,2-3,5H2,1H3,(H,11,13)(H3,9,10,12).
What are the key properties of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine has a molecular weight of 213.31 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 13499383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).