methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

C8H12N2O3S — CID 117225305

IUPACmethyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1CCCO
InChIInChI=1S/C8H12N2O3S/c1-13-7(12)6-5(3-2-4-11)9-8(14)10-6/h11H,2-4H2,1H3,(H2,9,10,14)
InChIKeyGTNGGIQCUXRSGR-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.78
Rot. Bonds4

About methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (PubChem CID 117225305) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
PubChem CID117225305
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1CCCO
InChIInChI=1S/C8H12N2O3S/c1-13-7(12)6-5(3-2-4-11)9-8(14)10-6/h11H,2-4H2,1H3,(H2,9,10,14)
InChIKeyGTNGGIQCUXRSGR-UHFFFAOYSA-N
XLogP0.78
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225161
5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224739
methyl 5-(3-methoxypropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225302
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
methyl 2-oxo-5-(2-piperidin-1-ylethyl)-1,3-dihydroimidazole-4-carboxylate
CID 117225277
methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225207
methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225224
methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 13290682
methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate
CID 117225166
methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 116824110
methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225155
ethyl 5-[[5-ethoxycarbonyl-3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 10812740

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (CID 117225305) is methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=S)[nH]c1CCCO.
What is the InChIKey of methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is GTNGGIQCUXRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-7(12)6-5(3-2-4-11)9-8(14)10-6/h11H,2-4H2,1H3,(H2,9,10,14).
What are the key properties of methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 117225305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).