N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C11H13N5OS3 — CID 663032

IUPACN-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1
InChIInChI=1S/C11H13N5OS3/c1-6-4-7(2)13-9(12-6)14-8(17)5-19-10-15-16(3)11(18)20-10/h4H,5H2,1-3H3,(H,12,13,14,17)
InChIKeyNYQSPJJAWCBXOO-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.35
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 663032) has the molecular formula C11H13N5OS3 and a molecular weight of 327.46 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID663032
Molecular FormulaC11H13N5OS3
Molecular Weight327.46 g/mol
Exact Mass327.03
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1
InChIInChI=1S/C11H13N5OS3/c1-6-4-7(2)13-9(12-6)14-8(17)5-19-10-15-16(3)11(18)20-10/h4H,5H2,1-3H3,(H,12,13,14,17)
InChIKeyNYQSPJJAWCBXOO-UHFFFAOYSA-N
XLogP2.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 663032) is N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is NYQSPJJAWCBXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS3/c1-6-4-7(2)13-9(12-6)14-8(17)5-19-10-15-16(3)11(18)20-10/h4H,5H2,1-3H3,(H,12,13,14,17).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 327.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 663032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).