6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one

C11H9N3OS — CID 3005186

IUPAC6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one
SMILESCc1ccc2[nH]c3[nH]c(=S)[nH]c(=O)c3c2c1
InChIInChI=1S/C11H9N3OS/c1-5-2-3-7-6(4-5)8-9(12-7)13-11(16)14-10(8)15/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyCWFVFPLDAKTCCS-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.38
Rot. Bonds

About 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one

6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one (PubChem CID 3005186) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one
PubChem CID3005186
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one
SMILESCc1ccc2[nH]c3[nH]c(=S)[nH]c(=O)c3c2c1
InChIInChI=1S/C11H9N3OS/c1-5-2-3-7-6(4-5)8-9(12-7)13-11(16)14-10(8)15/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyCWFVFPLDAKTCCS-UHFFFAOYSA-N
XLogP2.38
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one (CID 3005186) is 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one is Cc1ccc2[nH]c3[nH]c(=S)[nH]c(=O)c3c2c1.
What is the InChIKey of 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one?
The InChIKey is CWFVFPLDAKTCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-5-2-3-7-6(4-5)8-9(12-7)13-11(16)14-10(8)15/h2-4H,1H3,(H3,12,13,14,15,16).
What are the key properties of 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one?
6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one has a molecular weight of 231.28 g/mol, XLogP of 2.38, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 3005186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).