5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione

C16H20ClN3O3S2 — CID 25488812

IUPAC5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCN(Cn1nc(-c2ccccc2Cl)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClN3O3S2/c1-2-8-19(12-7-9-25(21,22)10-12)11-20-16(24)23-15(18-20)13-5-3-4-6-14(13)17/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyHZGUHQUSNQRQHD-GFCCVEGCSA-N
MW401.94 g/mol
LogP3.38
Rot. Bonds6

About 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione

5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 25488812) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID25488812
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC Name5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCN(Cn1nc(-c2ccccc2Cl)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClN3O3S2/c1-2-8-19(12-7-9-25(21,22)10-12)11-20-16(24)23-15(18-20)13-5-3-4-6-14(13)17/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyHZGUHQUSNQRQHD-GFCCVEGCSA-N
XLogP3.38
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
CID 25355543
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97238815
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
CID 95618032
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 25488812) is 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione is CCCN(Cn1nc(-c2ccccc2Cl)oc1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is HZGUHQUSNQRQHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c1-2-8-19(12-7-9-25(21,22)10-12)11-20-16(24)23-15(18-20)13-5-3-4-6-14(13)17/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1.
What are the key properties of 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 401.94 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 25488812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).