quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate

C20H19N3S2 — CID 139072296

IUPACquinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccc2ccccc2n1)c1cccc(C)c1
InChIInChI=1S/C20H19N3S2/c1-14-6-5-8-17(12-14)15(2)22-23-20(24)25-13-18-11-10-16-7-3-4-9-19(16)21-18/h3-12H,13H2,1-2H3,(H,23,24)/b22-15+
InChIKeySELKUSHTHOHLRH-PXLXIMEGSA-N
MW365.53 g/mol
LogP5.08
Rot. Bonds4

About quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate

quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate (PubChem CID 139072296) has the molecular formula C20H19N3S2 and a molecular weight of 365.53 g/mol. Its IUPAC name is quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namequinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate
PubChem CID139072296
Molecular FormulaC20H19N3S2
Molecular Weight365.53 g/mol
Exact Mass365.10
IUPAC Namequinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccc2ccccc2n1)c1cccc(C)c1
InChIInChI=1S/C20H19N3S2/c1-14-6-5-8-17(12-14)15(2)22-23-20(24)25-13-18-11-10-16-7-3-4-9-19(16)21-18/h3-12H,13H2,1-2H3,(H,23,24)/b22-15+
InChIKeySELKUSHTHOHLRH-PXLXIMEGSA-N
XLogP5.08
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(3-methylphenyl)ethyl]quinoline
CID 71620221
2-[(3-methylphenyl)methyl]quinoline
CID 91665483
N,N'-bis[1-(3-methylphenyl)ethylideneamino]hexanediamide
CID 4173231
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
7-methyl-2-(quinolin-2-ylmethyl)quinoline
CID 146200056
N-[(E)-1-(3-methylphenyl)ethylideneamino]-2-phenoxyacetamide
CID 19685184
2-hydroxy-N-[1-(3-methylphenyl)ethylideneamino]-2,2-diphenylacetamide
CID 3337584
bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
N-(1-phenylethylideneamino)quinolin-2-amine
CID 618819
(E)-2-amino-2-(quinolin-2-ylmethylsulfanyl)ethenethiol
CID 143471438
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157

Frequently Asked Questions

What is the IUPAC name of quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate?
The IUPAC name of quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate (CID 139072296) is quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate?
The canonical SMILES for quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate is C/C(=N\NC(=S)SCc1ccc2ccccc2n1)c1cccc(C)c1.
What is the InChIKey of quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate?
The InChIKey is SELKUSHTHOHLRH-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H19N3S2/c1-14-6-5-8-17(12-14)15(2)22-23-20(24)25-13-18-11-10-16-7-3-4-9-19(16)21-18/h3-12H,13H2,1-2H3,(H,23,24)/b22-15+.
What are the key properties of quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate?
quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate has a molecular weight of 365.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 139072296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).