3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

C11H10N4OS — CID 53353029

IUPAC3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(N)c(=S)[nH]c3c2c1
InChIInChI=1S/C11H10N4OS/c1-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17)
InChIKeyIFORFYDFUPSIKH-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.56
Rot. Bonds

About 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (PubChem CID 53353029) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
PubChem CID53353029
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(N)c(=S)[nH]c3c2c1
InChIInChI=1S/C11H10N4OS/c1-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17)
InChIKeyIFORFYDFUPSIKH-UHFFFAOYSA-N
XLogP1.56
TPSA79.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (CID 53353029) is 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(N)c(=S)[nH]c3c2c1.
What is the InChIKey of 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The InChIKey is IFORFYDFUPSIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-5-2-3-7-6(4-5)8-9(13-7)10(16)15(12)11(17)14-8/h2-4,13H,12H2,1H3,(H,14,17).
What are the key properties of 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one has a molecular weight of 246.30 g/mol, XLogP of 1.56, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53353029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).