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

C21H26N4S — CID 6056624

IUPAC1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCCN1CCCc2cc(/C=N\NC(=S)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C21H26N4S/c1-3-11-25-12-5-7-18-14-17(9-10-20(18)25)15-22-24-21(26)23-19-8-4-6-16(2)13-19/h4,6,8-10,13-15H,3,5,7,11-12H2,1-2H3,(H2,23,24,26)/b22-15-
InChIKeyPSQNCJSFSZLORF-JCMHNJIXSA-N
MW366.53 g/mol
LogP4.48
Rot. Bonds5

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

1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (PubChem CID 6056624) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
PubChem CID6056624
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCCN1CCCc2cc(/C=N\NC(=S)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C21H26N4S/c1-3-11-25-12-5-7-18-14-17(9-10-20(18)25)15-22-24-21(26)23-19-8-4-6-16(2)13-19/h4,6,8-10,13-15H,3,5,7,11-12H2,1-2H3,(H2,23,24,26)/b22-15-
InChIKeyPSQNCJSFSZLORF-JCMHNJIXSA-N
XLogP4.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (CID 6056624) is 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is CCCN1CCCc2cc(/C=N\NC(=S)Nc3cccc(C)c3)ccc21.
What is the InChIKey of 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The InChIKey is PSQNCJSFSZLORF-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H26N4S/c1-3-11-25-12-5-7-18-14-17(9-10-20(18)25)15-22-24-21(26)23-19-8-4-6-16(2)13-19/h4,6,8-10,13-15H,3,5,7,11-12H2,1-2H3,(H2,23,24,26)/b22-15-.
What are the key properties of 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea has a molecular weight of 366.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(Z)-(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 6056624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).