(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone

C18H17N3OS — CID 11045545

IUPAC(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone
SMILESCC1CC2Nc3ccc(C(=O)c4ccccc4)cc3N2C(=S)N1
InChIInChI=1S/C18H17N3OS/c1-11-9-16-20-14-8-7-13(10-15(14)21(16)18(23)19-11)17(22)12-5-3-2-4-6-12/h2-8,10-11,16,20H,9H2,1H3,(H,19,23)
InChIKeyWYSIBTOFIMDDQA-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.14
Rot. Bonds2

About (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone

(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone (PubChem CID 11045545) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone
PubChem CID11045545
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone
SMILESCC1CC2Nc3ccc(C(=O)c4ccccc4)cc3N2C(=S)N1
InChIInChI=1S/C18H17N3OS/c1-11-9-16-20-14-8-7-13(10-15(14)21(16)18(23)19-11)17(22)12-5-3-2-4-6-12/h2-8,10-11,16,20H,9H2,1H3,(H,19,23)
InChIKeyWYSIBTOFIMDDQA-UHFFFAOYSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone?
The IUPAC name of (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone (CID 11045545) is (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone.
What is the SMILES notation for (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone?
The canonical SMILES for (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone is CC1CC2Nc3ccc(C(=O)c4ccccc4)cc3N2C(=S)N1.
What is the InChIKey of (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone?
The InChIKey is WYSIBTOFIMDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-11-9-16-20-14-8-7-13(10-15(14)21(16)18(23)19-11)17(22)12-5-3-2-4-6-12/h2-8,10-11,16,20H,9H2,1H3,(H,19,23).
What are the key properties of (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone?
(3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone has a molecular weight of 323.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-sulfanylidene-3,4,4a,5-tetrahydro-2H-pyrimido[1,6-a]benzimidazol-8-yl)-phenylmethanone is sourced from PubChem (CID 11045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).