2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate

C10H11N3S2 — CID 54575751

IUPAC2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H11N3S2/c11-4-2-6-15-10(14)13-8-9-3-1-5-12-7-9/h1,3,5,7H,2,6,8H2,(H,13,14)
InChIKeyHXMKOVYPURRTNI-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.10
Rot. Bonds4

About 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 54575751) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID54575751
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H11N3S2/c11-4-2-6-15-10(14)13-8-9-3-1-5-12-7-9/h1,3,5,7H,2,6,8H2,(H,13,14)
InChIKeyHXMKOVYPURRTNI-UHFFFAOYSA-N
XLogP2.10
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 54575751) is 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate is N#CCCSC(=S)NCc1cccnc1.
What is the InChIKey of 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is HXMKOVYPURRTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c11-4-2-6-15-10(14)13-8-9-3-1-5-12-7-9/h1,3,5,7H,2,6,8H2,(H,13,14).
What are the key properties of 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 237.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 54575751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).