2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H18N2O2S2 — CID 4123186

IUPAC2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C14H18N2O2S2/c1-8(2)7-18-13(17)11-9(3)15-14(19)16-12(11)10-5-4-6-20-10/h4-6,8,12H,7H2,1-3H3,(H2,15,16,19)
InChIKeyUJJMRDQJSDNDIY-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.74
Rot. Bonds4

About 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4123186) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4123186
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C14H18N2O2S2/c1-8(2)7-18-13(17)11-9(3)15-14(19)16-12(11)10-5-4-6-20-10/h4-6,8,12H,7H2,1-3H3,(H2,15,16,19)
InChIKeyUJJMRDQJSDNDIY-UHFFFAOYSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4123186) is 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=S)N1.
What is the InChIKey of 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UJJMRDQJSDNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-8(2)7-18-13(17)11-9(3)15-14(19)16-12(11)10-5-4-6-20-10/h4-6,8,12H,7H2,1-3H3,(H2,15,16,19).
What are the key properties of 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4123186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).