methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate

C8H11N3OS2 — CID 117062845

IUPACmethyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate
SMILESCOc1cc(C)nc(NC(=S)SC)n1
InChIInChI=1S/C8H11N3OS2/c1-5-4-6(12-2)10-7(9-5)11-8(13)14-3/h4H,1-3H3,(H,9,10,11,13)
InChIKeyVAIFFLXCWPWNJX-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.85
Rot. Bonds2

About methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate

methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate (PubChem CID 117062845) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate
PubChem CID117062845
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Namemethyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate
SMILESCOc1cc(C)nc(NC(=S)SC)n1
InChIInChI=1S/C8H11N3OS2/c1-5-4-6(12-2)10-7(9-5)11-8(13)14-3/h4H,1-3H3,(H,9,10,11,13)
InChIKeyVAIFFLXCWPWNJX-UHFFFAOYSA-N
XLogP1.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.85
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

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775447
2-hydrazinyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-2-oxoacetamide
CID 107602431
2-carbamothioyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-2-methylbutanamide
CID 107600478
4-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107602545
N-(4-methoxy-6-methylpyrimidin-2-yl)-3-methylpyrrolidine-2-carboxamide
CID 107600138
2-carbamothioyl-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600470
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107605555
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133
2-cyano-N-(4-methoxy-6-methylpyrimidin-2-yl)propanamide
CID 107600321
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-methylpropan-1-ol
CID 112691802
2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)cyclopentane-1-carboxamide
CID 107600178
2-[(4-methoxy-6-methylpyrimidin-2-yl)sulfamoyl]butanethioamide
CID 107600498

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate?
The IUPAC name of methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate (CID 117062845) is methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate.
What is the SMILES notation for methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate?
The canonical SMILES for methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate is COc1cc(C)nc(NC(=S)SC)n1.
What is the InChIKey of methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate?
The InChIKey is VAIFFLXCWPWNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-5-4-6(12-2)10-7(9-5)11-8(13)14-3/h4H,1-3H3,(H,9,10,11,13).
What are the key properties of methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate?
methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate has a molecular weight of 229.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methoxy-6-methylpyrimidin-2-yl)carbamodithioate is sourced from PubChem (CID 117062845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).