methyl N-(benzylideneamino)carbamodithioate

C9H10N2S2 — CID 676605

IUPACmethyl N-(benzylideneamino)carbamodithioate
SMILESCSC(=S)NN=Cc1ccccc1
InChIInChI=1S/C9H10N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChIKeyMMUTYUKAZPZJBM-UHFFFAOYSA-N
MW210.33 g/mol
LogP2.26
Rot. Bonds2

About methyl N-(benzylideneamino)carbamodithioate

methyl N-(benzylideneamino)carbamodithioate (PubChem CID 676605) has the molecular formula C9H10N2S2 and a molecular weight of 210.33 g/mol. Its IUPAC name is methyl N-(benzylideneamino)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(benzylideneamino)carbamodithioate
PubChem CID676605
Molecular FormulaC9H10N2S2
Molecular Weight210.33 g/mol
Exact Mass210.03
IUPAC Namemethyl N-(benzylideneamino)carbamodithioate
SMILESCSC(=S)NN=Cc1ccccc1
InChIInChI=1S/C9H10N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChIKeyMMUTYUKAZPZJBM-UHFFFAOYSA-N
XLogP2.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.33
LogP ≤ 52.26
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-(benzylideneamino)carbamodithioate?
The IUPAC name of methyl N-(benzylideneamino)carbamodithioate (CID 676605) is methyl N-(benzylideneamino)carbamodithioate.
What is the SMILES notation for methyl N-(benzylideneamino)carbamodithioate?
The canonical SMILES for methyl N-(benzylideneamino)carbamodithioate is CSC(=S)NN=Cc1ccccc1.
What is the InChIKey of methyl N-(benzylideneamino)carbamodithioate?
The InChIKey is MMUTYUKAZPZJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12).
What are the key properties of methyl N-(benzylideneamino)carbamodithioate?
methyl N-(benzylideneamino)carbamodithioate has a molecular weight of 210.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzylideneamino)carbamodithioate is sourced from PubChem (CID 676605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).