methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate

C16H14N2S2 — CID 10957501

IUPACmethyl N-benzyl-N-(4-cyanophenyl)carbamodithioate
SMILESCSC(=S)N(Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2S2/c1-20-16(19)18(12-14-5-3-2-4-6-14)15-9-7-13(11-17)8-10-15/h2-10H,12H2,1H3
InChIKeyVYXINPHVLYDXPA-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.21
Rot. Bonds3

About methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate

methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate (PubChem CID 10957501) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-benzyl-N-(4-cyanophenyl)carbamodithioate
PubChem CID10957501
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Namemethyl N-benzyl-N-(4-cyanophenyl)carbamodithioate
SMILESCSC(=S)N(Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2S2/c1-20-16(19)18(12-14-5-3-2-4-6-14)15-9-7-13(11-17)8-10-15/h2-10H,12H2,1H3
InChIKeyVYXINPHVLYDXPA-UHFFFAOYSA-N
XLogP4.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate?
The IUPAC name of methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate (CID 10957501) is methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate.
What is the SMILES notation for methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate?
The canonical SMILES for methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate is CSC(=S)N(Cc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate?
The InChIKey is VYXINPHVLYDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-20-16(19)18(12-14-5-3-2-4-6-14)15-9-7-13(11-17)8-10-15/h2-10H,12H2,1H3.
What are the key properties of methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate?
methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate has a molecular weight of 298.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-(4-cyanophenyl)carbamodithioate is sourced from PubChem (CID 10957501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).