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

C19H21ClN4S — CID 4112377

IUPAC1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCN1CCCc2cc(C=NNC(=S)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C19H21ClN4S/c1-2-24-10-4-5-15-11-14(8-9-18(15)24)13-21-23-19(25)22-17-7-3-6-16(20)12-17/h3,6-9,11-13H,2,4-5,10H2,1H3,(H2,22,23,25)
InChIKeyQTDGUQGSPGHANW-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.43
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (PubChem CID 4112377) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
PubChem CID4112377
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea
SMILESCCN1CCCc2cc(C=NNC(=S)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C19H21ClN4S/c1-2-24-10-4-5-15-11-14(8-9-18(15)24)13-21-23-19(25)22-17-7-3-6-16(20)12-17/h3,6-9,11-13H,2,4-5,10H2,1H3,(H2,22,23,25)
InChIKeyQTDGUQGSPGHANW-UHFFFAOYSA-N
XLogP4.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.43
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-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea (CID 4112377) is 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is CCN1CCCc2cc(C=NNC(=S)Nc3cccc(Cl)c3)ccc21.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
The InChIKey is QTDGUQGSPGHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-2-24-10-4-5-15-11-14(8-9-18(15)24)13-21-23-19(25)22-17-7-3-6-16(20)12-17/h3,6-9,11-13H,2,4-5,10H2,1H3,(H2,22,23,25).
What are the key properties of 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea has a molecular weight of 372.93 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 4112377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).