1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea

C28H41N3OS — CID 46373311

IUPAC1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea
SMILESCCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3c(C)cccc3C)ccc21
InChIInChI=1S/C28H41N3OS/c1-5-7-16-30-17-9-13-25-20-24(14-15-26(25)30)21-31(18-10-19-32-6-2)28(33)29-27-22(3)11-8-12-23(27)4/h8,11-12,14-15,20H,5-7,9-10,13,16-19,21H2,1-4H3,(H,29,33)
InChIKeyGDIIGPULRXFTTK-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.48
Rot. Bonds11

About 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea

1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea (PubChem CID 46373311) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea
PubChem CID46373311
Molecular FormulaC28H41N3OS
Molecular Weight467.72 g/mol
Exact Mass467.30
IUPAC Name1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea
SMILESCCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3c(C)cccc3C)ccc21
InChIInChI=1S/C28H41N3OS/c1-5-7-16-30-17-9-13-25-20-24(14-15-26(25)30)21-31(18-10-19-32-6-2)28(33)29-27-22(3)11-8-12-23(27)4/h8,11-12,14-15,20H,5-7,9-10,13,16-19,21H2,1-4H3,(H,29,33)
InChIKeyGDIIGPULRXFTTK-UHFFFAOYSA-N
XLogP6.48
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea (CID 46373311) is 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea is CCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3c(C)cccc3C)ccc21.
What is the InChIKey of 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea?
The InChIKey is GDIIGPULRXFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3OS/c1-5-7-16-30-17-9-13-25-20-24(14-15-26(25)30)21-31(18-10-19-32-6-2)28(33)29-27-22(3)11-8-12-23(27)4/h8,11-12,14-15,20H,5-7,9-10,13,16-19,21H2,1-4H3,(H,29,33).
What are the key properties of 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea?
1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea has a molecular weight of 467.72 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 46373311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).