Cimetidine sulfoxide

C10H16N6OS — CID 62949

IUPAC1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
SMILESCC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
InChIInChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyHOJLJLYVNQFCRE-UHFFFAOYSA-N
MW268.34 g/mol
LogP-1.10
Rot. Bonds7

About Cimetidine sulfoxide

Cimetidine sulfoxide (PubChem CID 62949) has the molecular formula C10H16N6OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine.

Molecular Properties

Compound NameCimetidine sulfoxide
PubChem CID62949
Molecular FormulaC10H16N6OS
Molecular Weight268.34 g/mol
Exact Mass268.11
IUPAC Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
SMILESCC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
InChIInChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyHOJLJLYVNQFCRE-UHFFFAOYSA-N
XLogP-1.10
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity363

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze Cimetidine sulfoxide 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
4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
CID 665568
Cimetidine dihydrochloride imp D
CID 12923393
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 Cimetidine sulfoxide?
The IUPAC name of Cimetidine sulfoxide (CID 62949) is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine.
What is the SMILES notation for Cimetidine sulfoxide?
The canonical SMILES for Cimetidine sulfoxide is CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N.
What is the InChIKey of Cimetidine sulfoxide?
The InChIKey is HOJLJLYVNQFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14).
What are the key properties of Cimetidine sulfoxide?
Cimetidine sulfoxide has a molecular weight of 268.34 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Cimetidine sulfoxide is sourced from PubChem (CID 62949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).