(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

C12H14N2O2S — CID 135505222

IUPAC(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESCCCCSC1=N/C(=C\c2ccco2)C(=O)N1
InChIInChI=1S/C12H14N2O2S/c1-2-3-7-17-12-13-10(11(15)14-12)8-9-5-4-6-16-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15)/b10-8-
InChIKeyKDSYLRQDBXLJCG-NTMALXAHSA-N
MW250.32 g/mol
LogP2.64
Rot. Bonds4

About (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 135505222) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID135505222
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESCCCCSC1=N/C(=C\c2ccco2)C(=O)N1
InChIInChI=1S/C12H14N2O2S/c1-2-3-7-17-12-13-10(11(15)14-12)8-9-5-4-6-16-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15)/b10-8-
InChIKeyKDSYLRQDBXLJCG-NTMALXAHSA-N
XLogP2.64
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (CID 135505222) is (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is CCCCSC1=N/C(=C\c2ccco2)C(=O)N1.
What is the InChIKey of (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is KDSYLRQDBXLJCG-NTMALXAHSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-3-7-17-12-13-10(11(15)14-12)8-9-5-4-6-16-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15)/b10-8-.
What are the key properties of (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
(4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 250.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-butylsulfanyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135505222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).