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

C21H18N4OS2 — CID 10597485

IUPAC1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea
SMILESCc1nc2cc(-c3ccccc3)sc2c(=O)n1NC(=S)NCc1ccccc1
InChIInChI=1S/C21H18N4OS2/c1-14-23-17-12-18(16-10-6-3-7-11-16)28-19(17)20(26)25(14)24-21(27)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H2,22,24,27)
InChIKeyGKMGKWXYHYFCOQ-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.05
Rot. Bonds4

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

1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea (PubChem CID 10597485) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea
PubChem CID10597485
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea
SMILESCc1nc2cc(-c3ccccc3)sc2c(=O)n1NC(=S)NCc1ccccc1
InChIInChI=1S/C21H18N4OS2/c1-14-23-17-12-18(16-10-6-3-7-11-16)28-19(17)20(26)25(14)24-21(27)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H2,22,24,27)
InChIKeyGKMGKWXYHYFCOQ-UHFFFAOYSA-N
XLogP4.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.05
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-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 46942518
3-benzyl-6-phenylthieno[3,2-d]triazin-4-one
CID 59595046
N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850348
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850347
1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea
CID 35785421
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
N-(3,4-dimethoxyphenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850325
N-(2,5-dimethylpyrazol-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 36621894
N-benzyl-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905876

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea?
The IUPAC name of 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea (CID 10597485) is 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea is Cc1nc2cc(-c3ccccc3)sc2c(=O)n1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea?
The InChIKey is GKMGKWXYHYFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-14-23-17-12-18(16-10-6-3-7-11-16)28-19(17)20(26)25(14)24-21(27)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H2,22,24,27).
What are the key properties of 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea?
1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea has a molecular weight of 406.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-3-yl)thiourea is sourced from PubChem (CID 10597485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).