methyl N-(pyridin-3-ylmethyl)carbamodithioate

C8H10N2S2 — CID 676527

IUPACmethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1cccnc1
InChIInChI=1S/C8H10N2S2/c1-12-8(11)10-6-7-3-2-4-9-5-7/h2-5H,6H2,1H3,(H,10,11)
InChIKeyGUYLKDVAVXYBGJ-UHFFFAOYSA-N
MW198.32 g/mol
LogP1.82
Rot. Bonds2

About methyl N-(pyridin-3-ylmethyl)carbamodithioate

methyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 676527) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is methyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID676527
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Namemethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1cccnc1
InChIInChI=1S/C8H10N2S2/c1-12-8(11)10-6-7-3-2-4-9-5-7/h2-5H,6H2,1H3,(H,10,11)
InChIKeyGUYLKDVAVXYBGJ-UHFFFAOYSA-N
XLogP1.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 2761171
CID 2761171
CID 7970
CID 7970
CID 666418
CID 666418
CID 5310967
CID 5310967
CID 31018
CID 31018
CID 11388
CID 11388
CID 77317
CID 77317
CID 737155
CID 737155
CID 78405
CID 78405
CID 2723788
CID 2723788
CID 205225
CID 205225
CID 81436
CID 81436

Frequently Asked Questions

What is the IUPAC name of methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of methyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 676527) is methyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for methyl N-(pyridin-3-ylmethyl)carbamodithioate is CSC(=S)NCc1cccnc1.
What is the InChIKey of methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is GUYLKDVAVXYBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c1-12-8(11)10-6-7-3-2-4-9-5-7/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of methyl N-(pyridin-3-ylmethyl)carbamodithioate?
methyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 198.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 676527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).