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

C13H16N2O2S2 — CID 47104774

IUPACpropan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=S)N1
InChIInChI=1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-4-5-19-6-9/h4-7,11H,1-3H3,(H2,14,15,18)
InChIKeyREEXDCPBIWAQPT-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.49
Rot. Bonds3

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

propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 47104774) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID47104774
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namepropan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=S)N1
InChIInChI=1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-4-5-19-6-9/h4-7,11H,1-3H3,(H2,14,15,18)
InChIKeyREEXDCPBIWAQPT-UHFFFAOYSA-N
XLogP2.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
Ethyl 4-methyl-2-sulfanyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2732424
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Ethyl 6-methyl-4-(3-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2895908
Ethyl 6-methyl-2-oxo-4-(thiophen-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874872
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
(S)-Syaf080
CID 876881
1,6-Dimethyl-2-oxo-4-thiophen-3-yl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid isopropyl ester
CID 2882039
ethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2976275
5-Pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(3-thienyl)-,2-methylpropyl ester
CID 3481963
propan-2-yl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079460
methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 24789259

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 47104774) is propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=S)N1.
What is the InChIKey of propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is REEXDCPBIWAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-4-5-19-6-9/h4-7,11H,1-3H3,(H2,14,15,18).
What are the key properties of propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 47104774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).