methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate

C8H11N3S2 — CID 130008015

IUPACmethyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate
SMILESCNc1cnccc1NC(=S)SC
InChIInChI=1S/C8H11N3S2/c1-9-7-5-10-4-3-6(7)11-8(12)13-2/h3-5,9H,1-2H3,(H,10,11,12)
InChIKeyAAMUTIDEJSOXMU-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.18
Rot. Bonds2

About methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate

methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate (PubChem CID 130008015) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate
PubChem CID130008015
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Namemethyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate
SMILESCNc1cnccc1NC(=S)SC
InChIInChI=1S/C8H11N3S2/c1-9-7-5-10-4-3-6(7)11-8(12)13-2/h3-5,9H,1-2H3,(H,10,11,12)
InChIKeyAAMUTIDEJSOXMU-UHFFFAOYSA-N
XLogP2.18
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
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 methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate?
The IUPAC name of methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate (CID 130008015) is methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate.
What is the SMILES notation for methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate?
The canonical SMILES for methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate is CNc1cnccc1NC(=S)SC.
What is the InChIKey of methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate?
The InChIKey is AAMUTIDEJSOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-9-7-5-10-4-3-6(7)11-8(12)13-2/h3-5,9H,1-2H3,(H,10,11,12).
What are the key properties of methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate?
methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate has a molecular weight of 213.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(methylamino)-4-pyridinyl]carbamodithioate is sourced from PubChem (CID 130008015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).