cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate

C9H9N3S2 — CID 58035963

IUPACcyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SCC#N)c1ccncc1
InChIInChI=1S/C9H9N3S2/c1-12(9(13)14-7-4-10)8-2-5-11-6-3-8/h2-3,5-6H,7H2,1H3
InChIKeyURLWWHOJXDIKQC-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.06
Rot. Bonds2

About cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate

cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate (PubChem CID 58035963) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate.

Molecular Properties

Compound Namecyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate
PubChem CID58035963
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Namecyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SCC#N)c1ccncc1
InChIInChI=1S/C9H9N3S2/c1-12(9(13)14-7-4-10)8-2-5-11-6-3-8/h2-3,5-6H,7H2,1H3
InChIKeyURLWWHOJXDIKQC-UHFFFAOYSA-N
XLogP2.06
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-4-ylcarbamodithioate?
The IUPAC name of cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate (CID 58035963) is cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate.
What is the SMILES notation for cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate?
The canonical SMILES for cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate is CN(C(=S)SCC#N)c1ccncc1.
What is the InChIKey of cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate?
The InChIKey is URLWWHOJXDIKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-12(9(13)14-7-4-10)8-2-5-11-6-3-8/h2-3,5-6H,7H2,1H3.
What are the key properties of cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate?
cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate has a molecular weight of 223.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N-methyl-N-pyridin-4-ylcarbamodithioate is sourced from PubChem (CID 58035963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).