(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate

C12H10Cl2N2S3 — CID 2806068

IUPAC(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCc1cc(Cl)sc1Cl
InChIInChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)
InChIKeyDGYDYUNBWSVWEX-UHFFFAOYSA-N
MW349.33 g/mol
LogP4.76
Rot. Bonds4

About (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate

(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 2806068) has the molecular formula C12H10Cl2N2S3 and a molecular weight of 349.33 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID2806068
Molecular FormulaC12H10Cl2N2S3
Molecular Weight349.33 g/mol
Exact Mass347.94
IUPAC Name(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCc1cc(Cl)sc1Cl
InChIInChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)
InChIKeyDGYDYUNBWSVWEX-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 2806068) is (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCc1cc(Cl)sc1Cl.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is DGYDYUNBWSVWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17).
What are the key properties of (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate?
(2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 349.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 2806068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).