1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one

C19H27N3OS — CID 3503097

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N3OS/c1-14-12-19(2,3)20-18(24)22(14)11-9-17(23)21-10-8-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3,(H,20,24)
InChIKeyGCPUSCUQUWESST-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.71
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (PubChem CID 3503097) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
PubChem CID3503097
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N3OS/c1-14-12-19(2,3)20-18(24)22(14)11-9-17(23)21-10-8-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3,(H,20,24)
InChIKeyGCPUSCUQUWESST-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

N-benzyl-N-methyl-2-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetamide
CID 4373628
6-(1-phenylethyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 16194037
N-benzyl-N-ethyl-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
CID 4378117
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea
CID 14107047
1-tert-butyl-3-[[(3S)-2-[[(2R)-pyrrolidin-2-yl]methylcarbamothioyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 44286883
1-tert-butyl-3-[[(3S)-2-[[(2R)-1-tert-butylpyrrolidin-2-yl]methylcarbamothioyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 44287168
1-[[(3S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methylcarbamothioyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-tert-butylurea
CID 44287394
1-[[(3S)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methylcarbamothioyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-tert-butylurea
CID 44287414
1-tert-butyl-3-[[(3S)-2-[[(2R)-1-methylpyrrolidin-2-yl]methylcarbamothioyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 44287415
N-cyclohexyl-2-1,2,3,4-tetrahydroisoquinolylcarboxamide
CID 828546
N-(4-fluorobenzyl)-3-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)propanamide
CID 4373621

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one (CID 3503097) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one is CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
The InChIKey is GCPUSCUQUWESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-12-19(2,3)20-18(24)22(14)11-9-17(23)21-10-8-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3,(H,20,24).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-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 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propan-1-one is sourced from PubChem (CID 3503097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).