1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea

C19H20N6O2S — CID 86985401

IUPAC1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)CCc2nc(-c3ccccn3)no2)c1
InChIInChI=1S/C19H20N6O2S/c1-12-6-7-13(2)15(11-12)21-19(28)24-23-16(26)8-9-17-22-18(25-27-17)14-5-3-4-10-20-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H2,21,24,28)
InChIKeyQXRJSHRZQXVPKT-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.70
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea

1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea (PubChem CID 86985401) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea
PubChem CID86985401
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)CCc2nc(-c3ccccn3)no2)c1
InChIInChI=1S/C19H20N6O2S/c1-12-6-7-13(2)15(11-12)21-19(28)24-23-16(26)8-9-17-22-18(25-27-17)14-5-3-4-10-20-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H2,21,24,28)
InChIKeyQXRJSHRZQXVPKT-UHFFFAOYSA-N
XLogP2.70
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980596
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869662
N-methylsulfonyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47269714
N-(2,5-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17450335
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100759355
N-(4-propan-2-ylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39892908
1-(2-fluorophenyl)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea
CID 9278302
4-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 38767965
5-[(2,5-dimethylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 845257
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
N-(2,5-dimethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31063914
N-(4-butylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980573

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea (CID 86985401) is 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)CCc2nc(-c3ccccn3)no2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea?
The InChIKey is QXRJSHRZQXVPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-6-7-13(2)15(11-12)21-19(28)24-23-16(26)8-9-17-22-18(25-27-17)14-5-3-4-10-20-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H2,21,24,28).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea?
1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea has a molecular weight of 396.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]thiourea is sourced from PubChem (CID 86985401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).