methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate

C9H14N2O2S — CID 117225166

IUPACmethyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCCCc1c(C(=O)OC)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O2S/c1-4-5-6-7(8(12)13-3)10-9(14)11(6)2/h4-5H2,1-3H3,(H,10,14)
InChIKeyMBEQGCZVLUDNNE-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate

methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate (PubChem CID 117225166) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate
PubChem CID117225166
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCCCc1c(C(=O)OC)[nH]c(=S)n1C
InChIInChI=1S/C9H14N2O2S/c1-4-5-6-7(8(12)13-3)10-9(14)11(6)2/h4-5H2,1-3H3,(H,10,14)
InChIKeyMBEQGCZVLUDNNE-UHFFFAOYSA-N
XLogP1.82
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate (CID 117225166) is methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate is CCCc1c(C(=O)OC)[nH]c(=S)n1C.
What is the InChIKey of methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The InChIKey is MBEQGCZVLUDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-5-6-7(8(12)13-3)10-9(14)11(6)2/h4-5H2,1-3H3,(H,10,14).
What are the key properties of methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).