ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde

C18H28N2O3S — CID 143159360

IUPACethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
SMILESCC.CCOC.COc1ccc(C2NC(=S)NC(C)=C2C=O)cc1
InChIInChI=1S/C13H14N2O2S.C3H8O.C2H6/c1-8-11(7-16)12(15-13(18)14-8)9-3-5-10(17-2)6-4-9;1-3-4-2;1-2/h3-7,12H,1-2H3,(H2,14,15,18);3H2,1-2H3;1-2H3
InChIKeyIMDCDRFYUVSEAZ-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.37
Rot. Bonds4

About ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde

ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde (PubChem CID 143159360) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Nameethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
PubChem CID143159360
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nameethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
SMILESCC.CCOC.COc1ccc(C2NC(=S)NC(C)=C2C=O)cc1
InChIInChI=1S/C13H14N2O2S.C3H8O.C2H6/c1-8-11(7-16)12(15-13(18)14-8)9-3-5-10(17-2)6-4-9;1-3-4-2;1-2/h3-7,12H,1-2H3,(H2,14,15,18);3H2,1-2H3;1-2H3
InChIKeyIMDCDRFYUVSEAZ-UHFFFAOYSA-N
XLogP3.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
methyl 4-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5162432
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
(4S)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840554
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde (CID 143159360) is ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde is CC.CCOC.COc1ccc(C2NC(=S)NC(C)=C2C=O)cc1.
What is the InChIKey of ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The InChIKey is IMDCDRFYUVSEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.C3H8O.C2H6/c1-8-11(7-16)12(15-13(18)14-8)9-3-5-10(17-2)6-4-9;1-3-4-2;1-2/h3-7,12H,1-2H3,(H2,14,15,18);3H2,1-2H3;1-2H3.
What are the key properties of ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde has a molecular weight of 352.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 143159360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).