2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C16H15N3OS2 — CID 127028138

IUPAC2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nc2ccccc2o1
InChIInChI=1S/C16H15N3OS2/c21-16(18-11-12-4-3-8-17-10-12)22-9-7-15-19-13-5-1-2-6-14(13)20-15/h1-6,8,10H,7,9,11H2,(H,18,21)
InChIKeyBYNLCYPDMDSZGS-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.57
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028138) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028138
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nc2ccccc2o1
InChIInChI=1S/C16H15N3OS2/c21-16(18-11-12-4-3-8-17-10-12)22-9-7-15-19-13-5-1-2-6-14(13)20-15/h1-6,8,10H,7,9,11H2,(H,18,21)
InChIKeyBYNLCYPDMDSZGS-UHFFFAOYSA-N
XLogP3.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028138) is 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is BYNLCYPDMDSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c21-16(18-11-12-4-3-8-17-10-12)22-9-7-15-19-13-5-1-2-6-14(13)20-15/h1-6,8,10H,7,9,11H2,(H,18,21).
What are the key properties of 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 329.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).