methyl N-[(E)-benzylideneamino]carbamodithioate

C9H10N2S2 — CID 6789504

IUPACmethyl N-[(E)-benzylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C9H10N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/b10-7+
InChIKeyMMUTYUKAZPZJBM-JXMROGBWSA-N
MW210.33 g/mol
LogP2.26
Rot. Bonds2

About methyl N-[(E)-benzylideneamino]carbamodithioate

methyl N-[(E)-benzylideneamino]carbamodithioate (PubChem CID 6789504) has the molecular formula C9H10N2S2 and a molecular weight of 210.33 g/mol. Its IUPAC name is methyl N-[(E)-benzylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-benzylideneamino]carbamodithioate
PubChem CID6789504
Molecular FormulaC9H10N2S2
Molecular Weight210.33 g/mol
Exact Mass210.03
IUPAC Namemethyl N-[(E)-benzylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C9H10N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/b10-7+
InChIKeyMMUTYUKAZPZJBM-JXMROGBWSA-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-[(E)-benzylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-benzylideneamino]carbamodithioate (CID 6789504) is methyl N-[(E)-benzylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-benzylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-benzylideneamino]carbamodithioate is CSC(=S)N/N=C/c1ccccc1.
What is the InChIKey of methyl N-[(E)-benzylideneamino]carbamodithioate?
The InChIKey is MMUTYUKAZPZJBM-JXMROGBWSA-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)/b10-7+.
What are the key properties of methyl N-[(E)-benzylideneamino]carbamodithioate?
methyl N-[(E)-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-[(E)-benzylideneamino]carbamodithioate is sourced from PubChem (CID 6789504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).