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

C20H23ClN4S — CID 46372565

IUPAC1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCN1CCCc2cc(/C=N/NC(=S)Nc3ccc(C)cc3Cl)ccc21
InChIInChI=1S/C20H23ClN4S/c1-3-25-10-4-5-16-12-15(7-9-19(16)25)13-22-24-20(26)23-18-8-6-14(2)11-17(18)21/h6-9,11-13H,3-5,10H2,1-2H3,(H2,23,24,26)/b22-13+
InChIKeyKKSTTYBBAQDKGD-LPYMAVHISA-N
MW386.95 g/mol
LogP4.74
Rot. Bonds4

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

1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (PubChem CID 46372565) has the molecular formula C20H23ClN4S and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
PubChem CID46372565
Molecular FormulaC20H23ClN4S
Molecular Weight386.95 g/mol
Exact Mass386.13
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCN1CCCc2cc(/C=N/NC(=S)Nc3ccc(C)cc3Cl)ccc21
InChIInChI=1S/C20H23ClN4S/c1-3-25-10-4-5-16-12-15(7-9-19(16)25)13-22-24-20(26)23-18-8-6-14(2)11-17(18)21/h6-9,11-13H,3-5,10H2,1-2H3,(H2,23,24,26)/b22-13+
InChIKeyKKSTTYBBAQDKGD-LPYMAVHISA-N
XLogP4.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.74
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-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (CID 46372565) is 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is CCN1CCCc2cc(/C=N/NC(=S)Nc3ccc(C)cc3Cl)ccc21.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The InChIKey is KKSTTYBBAQDKGD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23ClN4S/c1-3-25-10-4-5-16-12-15(7-9-19(16)25)13-22-24-20(26)23-18-8-6-14(2)11-17(18)21/h6-9,11-13H,3-5,10H2,1-2H3,(H2,23,24,26)/b22-13+.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea has a molecular weight of 386.95 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[(E)-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 46372565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).