[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate

C14H14N4S4 — CID 58035955

IUPAC[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)c1ccncc1)c1ccncc1
InChIInChI=1S/C14H14N4S4/c1-17(11-3-7-15-8-4-11)13(19)21-22-14(20)18(2)12-5-9-16-10-6-12/h3-10H,1-2H3
InChIKeyPVZGPMRTEJHLMS-UHFFFAOYSA-N
MW366.56 g/mol
LogP4.00
Rot. Bonds2

About [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate

[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate (PubChem CID 58035955) has the molecular formula C14H14N4S4 and a molecular weight of 366.56 g/mol. Its IUPAC name is [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate.

Molecular Properties

Compound Name[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate
PubChem CID58035955
Molecular FormulaC14H14N4S4
Molecular Weight366.56 g/mol
Exact Mass366.01
IUPAC Name[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)c1ccncc1)c1ccncc1
InChIInChI=1S/C14H14N4S4/c1-17(11-3-7-15-8-4-11)13(19)21-22-14(20)18(2)12-5-9-16-10-6-12/h3-10H,1-2H3
InChIKeyPVZGPMRTEJHLMS-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate?
The IUPAC name of [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate (CID 58035955) is [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate.
What is the SMILES notation for [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate?
The canonical SMILES for [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate is CN(C(=S)SSC(=S)N(C)c1ccncc1)c1ccncc1.
What is the InChIKey of [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate?
The InChIKey is PVZGPMRTEJHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S4/c1-17(11-3-7-15-8-4-11)13(19)21-22-14(20)18(2)12-5-9-16-10-6-12/h3-10H,1-2H3.
What are the key properties of [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate?
[methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate has a molecular weight of 366.56 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(pyridin-4-yl)carbamothioyl]sulfanyl N-methyl-N-pyridin-4-ylcarbamodithioate is sourced from PubChem (CID 58035955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).