5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide

C15H17N3O2S — CID 65344331

IUPAC5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(Cn2c(C)nc(C)cc2=O)cc1C(N)=S
InChIInChI=1S/C15H17N3O2S/c1-9-6-14(19)18(10(2)17-9)8-11-4-5-13(20-3)12(7-11)15(16)21/h4-7H,8H2,1-3H3,(H2,16,21)
InChIKeyJBFYPIWOLOHHHR-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.55
Rot. Bonds4

About 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide

5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65344331) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide
PubChem CID65344331
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(Cn2c(C)nc(C)cc2=O)cc1C(N)=S
InChIInChI=1S/C15H17N3O2S/c1-9-6-14(19)18(10(2)17-9)8-11-4-5-13(20-3)12(7-11)15(16)21/h4-7H,8H2,1-3H3,(H2,16,21)
InChIKeyJBFYPIWOLOHHHR-UHFFFAOYSA-N
XLogP1.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769163
3-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769907
3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]-2,6-dimethylpyrimidin-4-one
CID 63769350
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
5-[(2,5-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339637
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
3-[2-amino-2-(2-methoxyphenyl)ethyl]-2,6-dimethylpyrimidin-4-one
CID 63769351
2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 107879722
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 112646342

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide (CID 65344331) is 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide is COc1ccc(Cn2c(C)nc(C)cc2=O)cc1C(N)=S.
What is the InChIKey of 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is JBFYPIWOLOHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-6-14(19)18(10(2)17-9)8-11-4-5-13(20-3)12(7-11)15(16)21/h4-7H,8H2,1-3H3,(H2,16,21).
What are the key properties of 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide?
5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 303.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).