methyl N-(benzhydrylideneamino)carbamodithioate

C15H14N2S2 — CID 3445844

IUPACmethyl N-(benzhydrylideneamino)carbamodithioate
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14N2S2/c1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,17,18)
InChIKeyHPUMLCZXRRCNIX-UHFFFAOYSA-N
MW286.43 g/mol
LogP3.68
Rot. Bonds3

About methyl N-(benzhydrylideneamino)carbamodithioate

methyl N-(benzhydrylideneamino)carbamodithioate (PubChem CID 3445844) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is methyl N-(benzhydrylideneamino)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(benzhydrylideneamino)carbamodithioate
PubChem CID3445844
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Namemethyl N-(benzhydrylideneamino)carbamodithioate
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14N2S2/c1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,17,18)
InChIKeyHPUMLCZXRRCNIX-UHFFFAOYSA-N
XLogP3.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of methyl N-(benzhydrylideneamino)carbamodithioate?
The IUPAC name of methyl N-(benzhydrylideneamino)carbamodithioate (CID 3445844) is methyl N-(benzhydrylideneamino)carbamodithioate.
What is the SMILES notation for methyl N-(benzhydrylideneamino)carbamodithioate?
The canonical SMILES for methyl N-(benzhydrylideneamino)carbamodithioate is CSC(=S)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-(benzhydrylideneamino)carbamodithioate?
The InChIKey is HPUMLCZXRRCNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,17,18).
What are the key properties of methyl N-(benzhydrylideneamino)carbamodithioate?
methyl N-(benzhydrylideneamino)carbamodithioate has a molecular weight of 286.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzhydrylideneamino)carbamodithioate is sourced from PubChem (CID 3445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).