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

C19H27N3OS — CID 4082788

IUPAC1-(2-methyl-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)N1c2ccccc2CC1C
InChIInChI=1S/C19H27N3OS/c1-13-11-15-7-5-6-8-16(15)22(13)17(23)9-10-21-14(2)12-19(3,4)20-18(21)24/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
InChIKeyCBINALUJVPNVDJ-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.10
Rot. Bonds3

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

1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (PubChem CID 4082788) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(2-methyl-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-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
PubChem CID4082788
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-(2-methyl-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)N1c2ccccc2CC1C
InChIInChI=1S/C19H27N3OS/c1-13-11-15-7-5-6-8-16(15)22(13)17(23)9-10-21-14(2)12-19(3,4)20-18(21)24/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
InChIKeyCBINALUJVPNVDJ-UHFFFAOYSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-methylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4388618
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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
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-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-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (CID 4082788) is 1-(2-methyl-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-methyl-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-methyl-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)N1c2ccccc2CC1C.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The InChIKey is CBINALUJVPNVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-13-11-15-7-5-6-8-16(15)22(13)17(23)9-10-21-14(2)12-19(3,4)20-18(21)24/h5-8,13-14H,9-12H2,1-4H3,(H,20,24).
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
1-(2-methyl-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 345.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-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 4082788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).