benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate

C16H16N2S2 — CID 139081980

IUPACbenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
SMILESCc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/C16H16N2S2/c1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,18,19)/b17-11+
InChIKeyMUMSQXDJWTYMDQ-GZTJUZNOSA-N
MW300.45 g/mol
LogP4.14
Rot. Bonds4

About benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate

benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate (PubChem CID 139081980) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
PubChem CID139081980
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Namebenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
SMILESCc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/C16H16N2S2/c1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,18,19)/b17-11+
InChIKeyMUMSQXDJWTYMDQ-GZTJUZNOSA-N
XLogP4.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.14
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

[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
methyl N-(benzylideneamino)carbamodithioate
CID 676605
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
S-Hexyl (E)-3-(4-methylbenzylidene)dithiocarbazate
CID 139062003
(E)-[({[(3-Methylphenyl)methyl]sulfanyl}methanethioyl)amino](1-phenylpentylidene)amine
CID 139081227
Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
Octyl (2E)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
CID 139086651

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate (CID 139081980) is benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate is Cc1ccccc1/C=N/NC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate?
The InChIKey is MUMSQXDJWTYMDQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,18,19)/b17-11+.
What are the key properties of benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate?
benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate has a molecular weight of 300.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 139081980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).