7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS2 — CID 133324724

IUPAC7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC(C)Sc3ccccc3)sc2n1
InChIInChI=1S/C16H18N4OS2/c1-3-12-9-14(21)20-16(18-12)23-15(19-20)17-10-11(2)22-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,17,19)
InChIKeyGPGLOJYQZAMUSH-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.31
Rot. Bonds6

About 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133324724) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133324724
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC(C)Sc3ccccc3)sc2n1
InChIInChI=1S/C16H18N4OS2/c1-3-12-9-14(21)20-16(18-12)23-15(19-20)17-10-11(2)22-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,17,19)
InChIKeyGPGLOJYQZAMUSH-UHFFFAOYSA-N
XLogP3.31
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
7-ethyl-2-(1,3-thiazol-4-ylmethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278099
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133342557
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 87013225
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359
2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356947
7-ethyl-2-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133277307
2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
2-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133367446
7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95785068
7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133474075

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133324724) is 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC(C)Sc3ccccc3)sc2n1.
What is the InChIKey of 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GPGLOJYQZAMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-3-12-9-14(21)20-16(18-12)23-15(19-20)17-10-11(2)22-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,17,19).
What are the key properties of 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 346.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133324724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).