3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea

C24H32ClN3OS — CID 5079734

IUPAC3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea
SMILESCCN1CCCc2cc(CN(CCCOC)C(=S)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C24H32ClN3OS/c1-4-27-13-6-8-20-16-19(11-12-23(20)27)17-28(14-7-15-29-3)24(30)26-22-10-5-9-21(25)18(22)2/h5,9-12,16H,4,6-8,13-15,17H2,1-3H3,(H,26,30)
InChIKeyTUAHHZPZELZRTQ-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.66
Rot. Bonds8

About 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea

3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea (PubChem CID 5079734) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea
PubChem CID5079734
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea
SMILESCCN1CCCc2cc(CN(CCCOC)C(=S)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C24H32ClN3OS/c1-4-27-13-6-8-20-16-19(11-12-23(20)27)17-28(14-7-15-29-3)24(30)26-22-10-5-9-21(25)18(22)2/h5,9-12,16H,4,6-8,13-15,17H2,1-3H3,(H,26,30)
InChIKeyTUAHHZPZELZRTQ-UHFFFAOYSA-N
XLogP5.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.66
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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Related Compounds

3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 4290345
3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 4290343
3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 124775463
1-[(1-butyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2,6-dimethylphenyl)-1-(3-ethoxypropyl)thiourea
CID 46373311
3-(2,5-dimethylphenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 3429546
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 4290337
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 3411263
3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 46373099
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 46373283
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea (CID 5079734) is 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea is CCN1CCCc2cc(CN(CCCOC)C(=S)Nc3cccc(Cl)c3C)ccc21.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea?
The InChIKey is TUAHHZPZELZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3OS/c1-4-27-13-6-8-20-16-19(11-12-23(20)27)17-28(14-7-15-29-3)24(30)26-22-10-5-9-21(25)18(22)2/h5,9-12,16H,4,6-8,13-15,17H2,1-3H3,(H,26,30).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea?
3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea has a molecular weight of 446.06 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3-methoxypropyl)thiourea is sourced from PubChem (CID 5079734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).