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

C9H19Cl2N5S — CID 12923393

IUPAC2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride
SMILESC/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl
InChIInChI=1S/C9H17N5S.2ClH/c1-7-8(14-6-13-7)5-15-4-3-12-9(10)11-2;;/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12);2*1H
InChIKeyXZXHAKRJVLRPLD-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.33
Rot. Bonds5

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

2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride (PubChem CID 12923393) has the molecular formula C9H19Cl2N5S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride
PubChem CID12923393
Molecular FormulaC9H19Cl2N5S
Molecular Weight300.26 g/mol
Exact Mass299.07
IUPAC Name2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride
SMILESC/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl
InChIInChI=1S/C9H17N5S.2ClH/c1-7-8(14-6-13-7)5-15-4-3-12-9(10)11-2;;/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12);2*1H
InChIKeyXZXHAKRJVLRPLD-UHFFFAOYSA-N
XLogP1.33
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cimetidine
CID 2756
Metiamide
CID 1548992
Cimetidine Hydrochloride
CID 50963
N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
CID 52445
Etintidine Hydrochloride
CID 135413502
Etintidine
CID 135413503
2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
CID 6603209
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propanimidoylurea;dihydrochloride
CID 137629414
Cimetidine sulfoxide
CID 62949
4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
CID 665568
2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride
CID 3015999
1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
CID 13499415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride?
The IUPAC name of 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride (CID 12923393) is 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride?
The canonical SMILES for 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride is C/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl.
What is the InChIKey of 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride?
The InChIKey is XZXHAKRJVLRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S.2ClH/c1-7-8(14-6-13-7)5-15-4-3-12-9(10)11-2;;/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12);2*1H.
What are the key properties of 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride?
2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride has a molecular weight of 300.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;dihydrochloride is sourced from PubChem (CID 12923393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).