6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H12N2OS2 — CID 83951675

IUPAC6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15)
InChIKeyAYWXMQMDKLXGTK-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.70
Rot. Bonds2

About 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83951675) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83951675
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15)
InChIKeyAYWXMQMDKLXGTK-UHFFFAOYSA-N
XLogP2.70
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-6-(2-thienyl)-2-thioxo-1,3,6-trihydropyrimidine-5-carboxamide
CID 2894735
N,6-dimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2917721
2,6-Dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxamide
CID 947011
8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816053
2,3-Dihydro-5-ethyl-6-(thien-2-ylmethyl)-2-thioxopyrimidin-4(1h)-one
CID 15866932
2,3-Dihydro-5-isopropyl-6-(thien-2-yl-methyl)-2-thioxopyrimidin-4(1h)-one
CID 15866933
2-Mercapto-6-(thiophen-2-ylmethyl)pyrimidin-4-ol
CID 121204987
5-Methyl-6-(2-thienylmethyl)-2-thioxo-2,3-dihydropyrimidin-4(1h)-one
CID 129750002
7-Amino-2,3,4,5-tetrahydro-4-oxo-5-(thiophen-2-yl)-2-thioxo-1h-pyrano[2,3-d]pyrimidine-6-carboxamide
CID 132279094
5,13-Bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 139232926
N,N,6-trimethyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2925013
5-(5-Butyl-2-thienyl)-1,3,8-trihydropyridino[2,3-d]pyrimidine-2,4,7-trione
CID 9836617

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83951675) is 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccsc1Cc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AYWXMQMDKLXGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-6-3-4-16-9(6)5-8-7(2)12-11(15)13-10(8)14/h3-4H,5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83951675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).