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

C25H35N3OS — CID 4290343

IUPAC3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C25H35N3OS/c1-5-13-27-14-7-9-22-17-21(11-12-24(22)27)18-28(15-16-29-4)25(30)26-23-10-6-8-19(2)20(23)3/h6,8,10-12,17H,5,7,9,13-16,18H2,1-4H3,(H,26,30)
InChIKeyMLGQRTVATZXXKC-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.31
Rot. Bonds8

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

3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 4290343) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID4290343
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C25H35N3OS/c1-5-13-27-14-7-9-22-17-21(11-12-24(22)27)18-28(15-16-29-4)25(30)26-23-10-6-8-19(2)20(23)3/h6,8,10-12,17H,5,7,9,13-16,18H2,1-4H3,(H,26,30)
InChIKeyMLGQRTVATZXXKC-UHFFFAOYSA-N
XLogP5.31
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.31
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-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 4290343) is 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(C)c3C)ccc21.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is MLGQRTVATZXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-5-13-27-14-7-9-22-17-21(11-12-24(22)27)18-28(15-16-29-4)25(30)26-23-10-6-8-19(2)20(23)3/h6,8,10-12,17H,5,7,9,13-16,18H2,1-4H3,(H,26,30).
What are the key properties of 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 425.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 4290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).