Etintidine Hydrochloride

C12H17ClN6S — CID 135413502

IUPAC1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine;hydrochloride
SMILESCC1=C(N=CN1)CSCCN=C(NCC#C)NC#N.Cl
InChIInChI=1S/C12H16N6S.ClH/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11;/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16);1H
InChIKeyBHEZOMBVJJYAFT-UHFFFAOYSA-N
MW312.82 g/mol
LogP—
Rot. Bonds8

About Etintidine Hydrochloride

Etintidine Hydrochloride (PubChem CID 135413502) has the molecular formula C12H17ClN6S and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine;hydrochloride.

Molecular Properties

Compound NameEtintidine Hydrochloride
PubChem CID135413502
Molecular FormulaC12H17ClN6S
Molecular Weight312.82 g/mol
Exact Mass312.09
IUPAC Name1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine;hydrochloride
SMILESCC1=C(N=CN1)CSCCN=C(NCC#C)NC#N.Cl
InChIInChI=1S/C12H16N6S.ClH/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11;/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16);1H
InChIKeyBHEZOMBVJJYAFT-UHFFFAOYSA-N
XLogP—
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity390

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze Etintidine Hydrochloride 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
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
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 Etintidine Hydrochloride?
The IUPAC name of Etintidine Hydrochloride (CID 135413502) is 1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine;hydrochloride.
What is the SMILES notation for Etintidine Hydrochloride?
The canonical SMILES for Etintidine Hydrochloride is CC1=C(N=CN1)CSCCN=C(NCC#C)NC#N.Cl.
What is the InChIKey of Etintidine Hydrochloride?
The InChIKey is BHEZOMBVJJYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S.ClH/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11;/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16);1H.
What are the key properties of Etintidine Hydrochloride?
Etintidine Hydrochloride has a molecular weight of 312.82 g/mol, XLogP of not available, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Etintidine Hydrochloride is sourced from PubChem (CID 135413502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).