1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone

C16H21N3O2S — CID 10829457

IUPAC1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)C1(C)CC(C)(C)NC(=S)N21
InChIInChI=1S/C16H21N3O2S/c1-10(20)18-13-8-11(21-5)6-7-12(13)19-14(22)17-15(2,3)9-16(18,19)4/h6-8H,9H2,1-5H3,(H,17,22)
InChIKeyNOUHSVHPMTVWBB-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.64
Rot. Bonds1

About 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone

1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone (PubChem CID 10829457) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone
PubChem CID10829457
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)C1(C)CC(C)(C)NC(=S)N21
InChIInChI=1S/C16H21N3O2S/c1-10(20)18-13-8-11(21-5)6-7-12(13)19-14(22)17-15(2,3)9-16(18,19)4/h6-8H,9H2,1-5H3,(H,17,22)
InChIKeyNOUHSVHPMTVWBB-UHFFFAOYSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-(2,4-dihydroxyphenyl)-1-(4-methoxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 7092649
4-(2,5-dimethoxyphenyl)-6,6-dimethylpiperazin-2-one
CID 117023988
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
9-bromo-16-methoxy-N,9-dimethyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5-carboxamide
CID 135231485
methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 1007289
4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 81302118
(2,2-dichloro-1-methylcyclopropyl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 42929684
3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
CID 4099828
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 139015344
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
(2,5-dimethoxyphenyl)-(3-methylpiperidin-3-yl)methanone
CID 116569471

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone?
The IUPAC name of 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone (CID 10829457) is 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone.
What is the SMILES notation for 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone?
The canonical SMILES for 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone is COc1ccc2c(c1)N(C(C)=O)C1(C)CC(C)(C)NC(=S)N21.
What is the InChIKey of 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone?
The InChIKey is NOUHSVHPMTVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10(20)18-13-8-11(21-5)6-7-12(13)19-14(22)17-15(2,3)9-16(18,19)4/h6-8H,9H2,1-5H3,(H,17,22).
What are the key properties of 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone?
1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-3,3,4a-trimethyl-1-sulfanylidene-2,4-dihydropyrimido[1,6-a]benzimidazol-5-yl)ethanone is sourced from PubChem (CID 10829457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).