2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

C14H15N3OS2 — CID 4990232

IUPAC2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC(SC1=NN2CCCC(=O)N=C2S1)c1ccccc1
InChIInChI=1S/C14H15N3OS2/c1-10(11-6-3-2-4-7-11)19-14-16-17-9-5-8-12(18)15-13(17)20-14/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyGFKIHJQNTRTMGZ-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.48
Rot. Bonds2

About 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4990232) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID4990232
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC(SC1=NN2CCCC(=O)N=C2S1)c1ccccc1
InChIInChI=1S/C14H15N3OS2/c1-10(11-6-3-2-4-7-11)19-14-16-17-9-5-8-12(18)15-13(17)20-14/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyGFKIHJQNTRTMGZ-UHFFFAOYSA-N
XLogP3.48
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4990232) is 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is CC(SC1=NN2CCCC(=O)N=C2S1)c1ccccc1.
What is the InChIKey of 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is GFKIHJQNTRTMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-10(11-6-3-2-4-7-11)19-14-16-17-9-5-8-12(18)15-13(17)20-14/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 305.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4990232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).