2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C15H15N5OS2 — CID 137174943

IUPAC2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cc[nH]c2)o1
InChIInChI=1S/C15H15N5OS2/c22-15(18-9-11-2-1-5-16-8-11)23-7-4-13-19-20-14(21-13)12-3-6-17-10-12/h1-3,5-6,8,10,17H,4,7,9H2,(H,18,22)
InChIKeyFZGUTFFTYMVBCD-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.81
Rot. Bonds6

About 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 137174943) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID137174943
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cc[nH]c2)o1
InChIInChI=1S/C15H15N5OS2/c22-15(18-9-11-2-1-5-16-8-11)23-7-4-13-19-20-14(21-13)12-3-6-17-10-12/h1-3,5-6,8,10,17H,4,7,9H2,(H,18,22)
InChIKeyFZGUTFFTYMVBCD-UHFFFAOYSA-N
XLogP2.81
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 137174943) is 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2cc[nH]c2)o1.
What is the InChIKey of 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is FZGUTFFTYMVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS2/c22-15(18-9-11-2-1-5-16-8-11)23-7-4-13-19-20-14(21-13)12-3-6-17-10-12/h1-3,5-6,8,10,17H,4,7,9H2,(H,18,22).
What are the key properties of 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 345.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 137174943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).