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

C14H13N3S2 — CID 54575814

IUPAC2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cnc2ccccc2c1
InChIInChI=1S/C14H13N3S2/c15-6-3-7-19-14(18)17-10-11-8-12-4-1-2-5-13(12)16-9-11/h1-2,4-5,8-9H,3,7,10H2,(H,17,18)
InChIKeyUOWXVZUNWWLAGT-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.26
Rot. Bonds4

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

2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate (PubChem CID 54575814) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate
PubChem CID54575814
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate
SMILESN#CCCSC(=S)NCc1cnc2ccccc2c1
InChIInChI=1S/C14H13N3S2/c15-6-3-7-19-14(18)17-10-11-8-12-4-1-2-5-13(12)16-9-11/h1-2,4-5,8-9H,3,7,10H2,(H,17,18)
InChIKeyUOWXVZUNWWLAGT-UHFFFAOYSA-N
XLogP3.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.26
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-(quinolin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate (CID 54575814) is 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate is N#CCCSC(=S)NCc1cnc2ccccc2c1.
What is the InChIKey of 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate?
The InChIKey is UOWXVZUNWWLAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c15-6-3-7-19-14(18)17-10-11-8-12-4-1-2-5-13(12)16-9-11/h1-2,4-5,8-9H,3,7,10H2,(H,17,18).
What are the key properties of 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate?
2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate has a molecular weight of 287.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-(quinolin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 54575814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).