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

C22H28N4S — CID 46372754

IUPAC1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCCN1CCCc2cc(/C=N/NC(=S)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C22H28N4S/c1-4-12-26-13-6-8-19-14-18(10-11-21(19)26)15-23-25-22(27)24-20-9-5-7-16(2)17(20)3/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H2,24,25,27)/b23-15+
InChIKeyQRYIEUUNFBLVBJ-HZHRSRAPSA-N
MW380.56 g/mol
LogP4.79
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (PubChem CID 46372754) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
PubChem CID46372754
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCCN1CCCc2cc(/C=N/NC(=S)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C22H28N4S/c1-4-12-26-13-6-8-19-14-18(10-11-21(19)26)15-23-25-22(27)24-20-9-5-7-16(2)17(20)3/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H2,24,25,27)/b23-15+
InChIKeyQRYIEUUNFBLVBJ-HZHRSRAPSA-N
XLogP4.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 46372752
1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 6056624
1-(4-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 6260015
1-(3-chlorophenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 6036727
1-[(Z)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6109074
1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 46372565
1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
CID 4112377
3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 4290343
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
3-(3-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 4290345

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (CID 46372754) is 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is CCCN1CCCc2cc(/C=N/NC(=S)Nc3cccc(C)c3C)ccc21.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The InChIKey is QRYIEUUNFBLVBJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H28N4S/c1-4-12-26-13-6-8-19-14-18(10-11-21(19)26)15-23-25-22(27)24-20-9-5-7-16(2)17(20)3/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H2,24,25,27)/b23-15+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea has a molecular weight of 380.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(E)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 46372754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).