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

C24H32ClN3OS — CID 4290345

IUPAC3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C24H32ClN3OS/c1-4-12-27-13-6-7-20-16-19(10-11-23(20)27)17-28(14-15-29-3)24(30)26-22-9-5-8-21(25)18(22)2/h5,8-11,16H,4,6-7,12-15,17H2,1-3H3,(H,26,30)
InChIKeyUOQOJCFJKHDUOR-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.66
Rot. Bonds8

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

3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 4290345) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID4290345
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC Name3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C24H32ClN3OS/c1-4-12-27-13-6-7-20-16-19(10-11-23(20)27)17-28(14-15-29-3)24(30)26-22-9-5-8-21(25)18(22)2/h5,8-11,16H,4,6-7,12-15,17H2,1-3H3,(H,26,30)
InChIKeyUOQOJCFJKHDUOR-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 4290345) is 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(Cl)c3C)ccc21.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is UOQOJCFJKHDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3OS/c1-4-12-27-13-6-7-20-16-19(10-11-23(20)27)17-28(14-15-29-3)24(30)26-22-9-5-8-21(25)18(22)2/h5,8-11,16H,4,6-7,12-15,17H2,1-3H3,(H,26,30).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]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-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 4290345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).