methyl N-benzylcarbamodithioate

C9H11NS2 — CID 3032509

IUPACmethyl N-benzylcarbamodithioate
SMILESCSC(=S)NCc1ccccc1
InChIInChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
InChIKeyJUTAFHRHNRXJPU-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.42
Rot. Bonds2

About methyl N-benzylcarbamodithioate

methyl N-benzylcarbamodithioate (PubChem CID 3032509) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is methyl N-benzylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-benzylcarbamodithioate
PubChem CID3032509
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Namemethyl N-benzylcarbamodithioate
SMILESCSC(=S)NCc1ccccc1
InChIInChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
InChIKeyJUTAFHRHNRXJPU-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', '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-benzylcarbamodithioate?
The IUPAC name of methyl N-benzylcarbamodithioate (CID 3032509) is methyl N-benzylcarbamodithioate.
What is the SMILES notation for methyl N-benzylcarbamodithioate?
The canonical SMILES for methyl N-benzylcarbamodithioate is CSC(=S)NCc1ccccc1.
What is the InChIKey of methyl N-benzylcarbamodithioate?
The InChIKey is JUTAFHRHNRXJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11).
What are the key properties of methyl N-benzylcarbamodithioate?
methyl N-benzylcarbamodithioate has a molecular weight of 197.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzylcarbamodithioate is sourced from PubChem (CID 3032509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).