3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride

C11H18Cl2N4S — CID 70534460

IUPAC3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride
SMILESCC#C/N=C(\N)CCSCc1nc[nH]c1C.Cl.Cl
InChIInChI=1S/C11H16N4S.2ClH/c1-3-5-13-11(12)4-6-16-7-10-9(2)14-8-15-10;;/h8H,4,6-7H2,1-2H3,(H2,12,13)(H,14,15);2*1H
InChIKeyZSPBBKZGFCHXSD-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.52
Rot. Bonds5

About 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride

3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride (PubChem CID 70534460) has the molecular formula C11H18Cl2N4S and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride.

Molecular Properties

Compound Name3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride
PubChem CID70534460
Molecular FormulaC11H18Cl2N4S
Molecular Weight309.27 g/mol
Exact Mass308.06
IUPAC Name3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride
SMILESCC#C/N=C(\N)CCSCc1nc[nH]c1C.Cl.Cl
InChIInChI=1S/C11H16N4S.2ClH/c1-3-5-13-11(12)4-6-16-7-10-9(2)14-8-15-10;;/h8H,4,6-7H2,1-2H3,(H2,12,13)(H,14,15);2*1H
InChIKeyZSPBBKZGFCHXSD-UHFFFAOYSA-N
XLogP2.52
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride?
The IUPAC name of 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride (CID 70534460) is 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride.
What is the SMILES notation for 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride?
The canonical SMILES for 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride is CC#C/N=C(\N)CCSCc1nc[nH]c1C.Cl.Cl.
What is the InChIKey of 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride?
The InChIKey is ZSPBBKZGFCHXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S.2ClH/c1-3-5-13-11(12)4-6-16-7-10-9(2)14-8-15-10;;/h8H,4,6-7H2,1-2H3,(H2,12,13)(H,14,15);2*1H.
What are the key properties of 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride?
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride has a molecular weight of 309.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-N'-prop-1-ynylpropanimidamide;dihydrochloride is sourced from PubChem (CID 70534460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).