Etintidine

C12H16N6S — CID 135413503

IUPAC1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine
SMILESCC1=C(N=CN1)CSCCN=C(NCC#C)NC#N
InChIInChI=1S/C12H16N6S/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)
InChIKeyKEDVUOWPLAHMLZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.40
Rot. Bonds8

About Etintidine

Etintidine (PubChem CID 135413503) has the molecular formula C12H16N6S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound NameEtintidine
PubChem CID135413503
Molecular FormulaC12H16N6S
Molecular Weight276.36 g/mol
Exact Mass276.12
IUPAC Name1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine
SMILESCC1=C(N=CN1)CSCCN=C(NCC#C)NC#N
InChIInChI=1S/C12H16N6S/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)
InChIKeyKEDVUOWPLAHMLZ-UHFFFAOYSA-N
XLogP0.40
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity390

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
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'}

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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
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?
The IUPAC name of Etintidine (CID 135413503) is 1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for Etintidine?
The canonical SMILES for Etintidine is CC1=C(N=CN1)CSCCN=C(NCC#C)NC#N.
What is the InChIKey of Etintidine?
The InChIKey is KEDVUOWPLAHMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/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).
What are the key properties of Etintidine?
Etintidine has a molecular weight of 276.36 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Etintidine is sourced from PubChem (CID 135413503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).