cyanomethyl N-methyl-N-phenylcarbamodithioate

C10H10N2S2 — CID 11543110

IUPACcyanomethyl N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SCC#N)c1ccccc1
InChIInChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyFYACMHCOSCVNHO-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.66
Rot. Bonds2

About cyanomethyl N-methyl-N-phenylcarbamodithioate

cyanomethyl N-methyl-N-phenylcarbamodithioate (PubChem CID 11543110) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is cyanomethyl N-methyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Namecyanomethyl N-methyl-N-phenylcarbamodithioate
PubChem CID11543110
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Namecyanomethyl N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SCC#N)c1ccccc1
InChIInChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyFYACMHCOSCVNHO-UHFFFAOYSA-N
XLogP2.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.66
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 cyanomethyl N-methyl-N-phenylcarbamodithioate?
The IUPAC name of cyanomethyl N-methyl-N-phenylcarbamodithioate (CID 11543110) is cyanomethyl N-methyl-N-phenylcarbamodithioate.
What is the SMILES notation for cyanomethyl N-methyl-N-phenylcarbamodithioate?
The canonical SMILES for cyanomethyl N-methyl-N-phenylcarbamodithioate is CN(C(=S)SCC#N)c1ccccc1.
What is the InChIKey of cyanomethyl N-methyl-N-phenylcarbamodithioate?
The InChIKey is FYACMHCOSCVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3.
What are the key properties of cyanomethyl N-methyl-N-phenylcarbamodithioate?
cyanomethyl N-methyl-N-phenylcarbamodithioate has a molecular weight of 222.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N-methyl-N-phenylcarbamodithioate is sourced from PubChem (CID 11543110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).