3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C27H39N3OS — CID 3429546

IUPAC3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(C)ccc3C)ccc21
InChIInChI=1S/C27H39N3OS/c1-5-14-29-15-7-9-24-19-23(12-13-26(24)29)20-30(16-8-17-31-6-2)27(32)28-25-18-21(3)10-11-22(25)4/h10-13,18-19H,5-9,14-17,20H2,1-4H3,(H,28,32)
InChIKeyUJUIEKHPMCFBDS-UHFFFAOYSA-N
MW453.70 g/mol
LogP6.09
Rot. Bonds10

About 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 3429546) has the molecular formula C27H39N3OS and a molecular weight of 453.70 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID3429546
Molecular FormulaC27H39N3OS
Molecular Weight453.70 g/mol
Exact Mass453.28
IUPAC Name3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(C)ccc3C)ccc21
InChIInChI=1S/C27H39N3OS/c1-5-14-29-15-7-9-24-19-23(12-13-26(24)29)20-30(16-8-17-31-6-2)27(32)28-25-18-21(3)10-11-22(25)4/h10-13,18-19H,5-9,14-17,20H2,1-4H3,(H,28,32)
InChIKeyUJUIEKHPMCFBDS-UHFFFAOYSA-N
XLogP6.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.09
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 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 3429546) is 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(C)ccc3C)ccc21.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is UJUIEKHPMCFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3OS/c1-5-14-29-15-7-9-24-19-23(12-13-26(24)29)20-30(16-8-17-31-6-2)27(32)28-25-18-21(3)10-11-22(25)4/h10-13,18-19H,5-9,14-17,20H2,1-4H3,(H,28,32).
What are the key properties of 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 453.70 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 3429546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).