5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione

C14H16ClN3OS — CID 60579133

IUPAC5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(CC1CC1)Cn1nc(-c2cccc(Cl)c2)oc1=S
InChIInChI=1S/C14H16ClN3OS/c1-17(8-10-5-6-10)9-18-14(20)19-13(16-18)11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyIOJGYEBMNZVPOA-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.83
Rot. Bonds5

About 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione

5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 60579133) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID60579133
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(CC1CC1)Cn1nc(-c2cccc(Cl)c2)oc1=S
InChIInChI=1S/C14H16ClN3OS/c1-17(8-10-5-6-10)9-18-14(20)19-13(16-18)11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyIOJGYEBMNZVPOA-UHFFFAOYSA-N
XLogP3.83
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286192
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17476955
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171264
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione (CID 60579133) is 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione is CN(CC1CC1)Cn1nc(-c2cccc(Cl)c2)oc1=S.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is IOJGYEBMNZVPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-17(8-10-5-6-10)9-18-14(20)19-13(16-18)11-3-2-4-12(15)7-11/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 309.82 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 60579133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).