1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea

C16H16N4OS2 — CID 8742011

IUPAC1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
SMILESCCNC(=S)Nn1cnc2sc(C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C16H16N4OS2/c1-3-17-16(22)19-20-9-18-14-13(15(20)21)12(10(2)23-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,17,19,22)
InChIKeyGYTBXEDNQSHRCR-UHFFFAOYSA-N
MW344.47 g/mol
LogP2.87
Rot. Bonds3

About 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea

1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea (PubChem CID 8742011) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
PubChem CID8742011
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
SMILESCCNC(=S)Nn1cnc2sc(C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C16H16N4OS2/c1-3-17-16(22)19-20-9-18-14-13(15(20)21)12(10(2)23-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,17,19,22)
InChIKeyGYTBXEDNQSHRCR-UHFFFAOYSA-N
XLogP2.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
CID 8742078
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 55370221
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-3-(propanoylamino)benzamide
CID 56500875
2-[4-[2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethoxy]phenyl]acetamide
CID 56501274
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-(4-phenylphenoxy)propanamide
CID 56501012
5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide
CID 55338348
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55338389
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55430073
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55338161
3-acetamido-3-(4-chlorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55439492
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55338227

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The IUPAC name of 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea (CID 8742011) is 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea is CCNC(=S)Nn1cnc2sc(C)c(-c3ccccc3)c2c1=O.
What is the InChIKey of 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The InChIKey is GYTBXEDNQSHRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-3-17-16(22)19-20-9-18-14-13(15(20)21)12(10(2)23-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea has a molecular weight of 344.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea is sourced from PubChem (CID 8742011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).