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

C32H32N4S4 — CID 139081979

IUPACbenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
SMILESCc1ccccc1/C=N/NC(=S)SCc1ccccc1.Cc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/2C16H16N2S2/c2*1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2*2-11H,12H2,1H3,(H,18,19)/b2*17-11+
InChIKeyJBUSFWOLCDVYKW-IPUHMNBYSA-N
MW600.90 g/mol
LogP8.27
Rot. Bonds8

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

benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate (PubChem CID 139081979) has the molecular formula C32H32N4S4 and a molecular weight of 600.90 g/mol. Its IUPAC name is benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
PubChem CID139081979
Molecular FormulaC32H32N4S4
Molecular Weight600.90 g/mol
Exact Mass600.15
IUPAC Namebenzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
SMILESCc1ccccc1/C=N/NC(=S)SCc1ccccc1.Cc1ccccc1/C=N/NC(=S)SCc1ccccc1
InChIInChI=1S/2C16H16N2S2/c2*1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2*2-11H,12H2,1H3,(H,18,19)/b2*17-11+
InChIKeyJBUSFWOLCDVYKW-IPUHMNBYSA-N
XLogP8.27
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
CID 139081980
Octyl (2E)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
CID 139086651
Bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
CID 5210252
bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
CID 50909647
bis(benzyl N-[1-(2-fluorophenyl)ethylideneamino]carbamodithioate);palladium(2+)
CID 50918451
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
CID 50919923
bis(benzyl N-[(Z)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate);palladium
CID 50930356
4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
CID 53470775
benzyl N-[(E)-[(2Z)-2-(benzylsulfanylcarbothioylhydrazinylidene)-1,2-diphenylethylidene]amino]carbamodithioate
CID 177633325

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 139081979) 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.Cc1ccccc1/C=N/NC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate?
The InChIKey is JBUSFWOLCDVYKW-IPUHMNBYSA-N. The full InChI is InChI=1S/2C16H16N2S2/c2*1-13-7-5-6-10-15(13)11-17-18-16(19)20-12-14-8-3-2-4-9-14/h2*2-11H,12H2,1H3,(H,18,19)/b2*17-11+.
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 600.90 g/mol, XLogP of 8.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 139081979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).