1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea

C17H17N5OS — CID 100759275

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3ncccc3C)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-11-5-7-13(8-6-11)16-20-14(23-22-16)10-19-17(24)21-15-12(2)4-3-9-18-15/h3-9H,10H2,1-2H3,(H2,18,19,21,24)
InChIKeyPGNSUEZOLPKLDU-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.24
Rot. Bonds4

About 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 100759275) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID100759275
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3ncccc3C)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-11-5-7-13(8-6-11)16-20-14(23-22-16)10-19-17(24)21-15-12(2)4-3-9-18-15/h3-9H,10H2,1-2H3,(H2,18,19,21,24)
InChIKeyPGNSUEZOLPKLDU-UHFFFAOYSA-N
XLogP3.24
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100760783
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
CID 100762578
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759097
N-(3-hydroxy-2-pyridinyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18109571
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-2-pyridinyl)butanamide
CID 55650824
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100762967
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
2-(3,4-dimethylphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50875098
1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761543

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 100759275) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea is Cc1ccc(-c2noc(CNC(=S)Nc3ncccc3C)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is PGNSUEZOLPKLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-5-7-13(8-6-11)16-20-14(23-22-16)10-19-17(24)21-15-12(2)4-3-9-18-15/h3-9H,10H2,1-2H3,(H2,18,19,21,24).
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 339.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100759275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).