(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate

C18H18N2S2 — CID 139088319

IUPAC(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate
SMILESCc1ccc(CSC(=S)N/N=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H18N2S2/c1-15-9-11-17(12-10-15)14-22-18(21)20-19-13-5-8-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,20,21)/b8-5+,19-13+
InChIKeyWYCNRNHAMFSQFV-ULKOKDFMSA-N
MW326.49 g/mol
LogP4.80
Rot. Bonds5

About (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate

(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate (PubChem CID 139088319) has the molecular formula C18H18N2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate
PubChem CID139088319
Molecular FormulaC18H18N2S2
Molecular Weight326.49 g/mol
Exact Mass326.09
IUPAC Name(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate
SMILESCc1ccc(CSC(=S)N/N=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H18N2S2/c1-15-9-11-17(12-10-15)14-22-18(21)20-19-13-5-8-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,20,21)/b8-5+,19-13+
InChIKeyWYCNRNHAMFSQFV-ULKOKDFMSA-N
XLogP4.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
benzyl N-[(E)-[(2E)-2-(carbamimidoylhydrazono)propylidene]amino]carbamodithioate
CID 9573622
3-[(E)-benzylideneamino]-2-(p-tolylmethyl)isothiourea
CID 71591152
Methyl 3-[cinnamylidene]dithiocarbazate
CID 9561635
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Methyl 3-(4-methylbenzylidene)dithiocarbazate
CID 13003921
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
S-Hexyl (E)-3-(4-methylbenzylidene)dithiocarbazate
CID 139062003
(E)-[({[(3-Methylphenyl)methyl]sulfanyl}methanethioyl)amino](1-phenylpentylidene)amine
CID 139081227
benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
CID 139081980

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate?
The IUPAC name of (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate (CID 139088319) is (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate.
What is the SMILES notation for (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate?
The canonical SMILES for (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate is Cc1ccc(CSC(=S)N/N=C/C=C/c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate?
The InChIKey is WYCNRNHAMFSQFV-ULKOKDFMSA-N. The full InChI is InChI=1S/C18H18N2S2/c1-15-9-11-17(12-10-15)14-22-18(21)20-19-13-5-8-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,20,21)/b8-5+,19-13+.
What are the key properties of (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate?
(4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate has a molecular weight of 326.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]carbamodithioate is sourced from PubChem (CID 139088319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).