1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one

C18H25N3OS — CID 4681631

IUPAC1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H25N3OS/c1-13-12-18(2,3)19-17(23)20(13)11-9-16(22)21-10-8-14-6-4-5-7-15(14)21/h4-7,13H,8-12H2,1-3H3,(H,19,23)
InChIKeyXXHMDKIVGVPYPS-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.71
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one

1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (PubChem CID 4681631) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
PubChem CID4681631
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H25N3OS/c1-13-12-18(2,3)19-17(23)20(13)11-9-16(22)21-10-8-14-6-4-5-7-15(14)21/h4-7,13H,8-12H2,1-3H3,(H,19,23)
InChIKeyXXHMDKIVGVPYPS-UHFFFAOYSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4H-Imidazo(4,5-c)quinolin-4-one, 1,2,3,5-tetrahydro-5-butyl-1-methyl-2-thioxo-
CID 3077038
1-(1-Propionylpiperidin-4-yl)-3-o-tolylurea
CID 49782797
N-(2,3-dihydro-1H-indol-1-ylcarbonothioyl)cyclobutanecarboxamide
CID 974475
N-(cyclohexylcarbamoyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 3609423
4,4,6-trimethyl-1-[3-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-oxopropyl]tetrahydropyrimidine-2(1H)-thione
CID 4082788
N-(2,3-dimethylphenyl)-4-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)butanamide
CID 4388615
N-(4-methylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4388618
N-(4-isopropylphenyl)-2-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetamide
CID 4685800
1-(2,6-Dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
(10aR)-8,10,10,10a-tetramethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one
CID 659196
N-(2,3-dihydro-1H-indol-1-ylcarbothioyl)-2-methylpropanamide
CID 1792472
(5E)-5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2034696

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (CID 4681631) is 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one is CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The InChIKey is XXHMDKIVGVPYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13-12-18(2,3)19-17(23)20(13)11-9-16(22)21-10-8-14-6-4-5-7-15(14)21/h4-7,13H,8-12H2,1-3H3,(H,19,23).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one has a molecular weight of 331.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one is sourced from PubChem (CID 4681631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).