2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate

C11H13N3S2 — CID 58035962

IUPAC2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SC(C)(C)C#N)c1ccncc1
InChIInChI=1S/C11H13N3S2/c1-11(2,8-12)16-10(15)14(3)9-4-6-13-7-5-9/h4-7H,1-3H3
InChIKeyPYVIBYAVTHICFS-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.84
Rot. Bonds2

About 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate

2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate (PubChem CID 58035962) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate.

Molecular Properties

Compound Name2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate
PubChem CID58035962
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SC(C)(C)C#N)c1ccncc1
InChIInChI=1S/C11H13N3S2/c1-11(2,8-12)16-10(15)14(3)9-4-6-13-7-5-9/h4-7H,1-3H3
InChIKeyPYVIBYAVTHICFS-UHFFFAOYSA-N
XLogP2.84
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.84
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 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate?
The IUPAC name of 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate (CID 58035962) is 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate.
What is the SMILES notation for 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate?
The canonical SMILES for 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate is CN(C(=S)SC(C)(C)C#N)c1ccncc1.
What is the InChIKey of 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate?
The InChIKey is PYVIBYAVTHICFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-11(2,8-12)16-10(15)14(3)9-4-6-13-7-5-9/h4-7H,1-3H3.
What are the key properties of 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate?
2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate has a molecular weight of 251.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate is sourced from PubChem (CID 58035962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).