1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole

C12H14N4S2 — CID 11837105

IUPAC1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
SMILESCn1ccnc1SCC#CCSc1nccn1C
InChIInChI=1S/C12H14N4S2/c1-15-7-5-13-11(15)17-9-3-4-10-18-12-14-6-8-16(12)2/h5-8H,9-10H2,1-2H3
InChIKeyPTWSXARFVAFIGP-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.04
Rot. Bonds4

About 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole

1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole (PubChem CID 11837105) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
PubChem CID11837105
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
SMILESCn1ccnc1SCC#CCSc1nccn1C
InChIInChI=1S/C12H14N4S2/c1-15-7-5-13-11(15)17-9-3-4-10-18-12-14-6-8-16(12)2/h5-8H,9-10H2,1-2H3
InChIKeyPTWSXARFVAFIGP-UHFFFAOYSA-N
XLogP2.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole?
The IUPAC name of 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole (CID 11837105) is 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole.
What is the SMILES notation for 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole?
The canonical SMILES for 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole is Cn1ccnc1SCC#CCSc1nccn1C.
What is the InChIKey of 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole?
The InChIKey is PTWSXARFVAFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-15-7-5-13-11(15)17-9-3-4-10-18-12-14-6-8-16(12)2/h5-8H,9-10H2,1-2H3.
What are the key properties of 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole?
1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole has a molecular weight of 278.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole is sourced from PubChem (CID 11837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).