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

C16H14N4OS — CID 169356713

IUPAC[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
SMILESCc1ccc(-c2noc(-c3ccc(NC(N)=S)cc3)n2)cc1
InChIInChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)14-19-15(21-20-14)12-6-8-13(9-7-12)18-16(17)22/h2-9H,1H3,(H3,17,18,22)
InChIKeyQTKLLLUUYWCPKS-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.37
Rot. Bonds3

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

[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea (PubChem CID 169356713) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
PubChem CID169356713
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
SMILESCc1ccc(-c2noc(-c3ccc(NC(N)=S)cc3)n2)cc1
InChIInChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)14-19-15(21-20-14)12-6-8-13(9-7-12)18-16(17)22/h2-9H,1H3,(H3,17,18,22)
InChIKeyQTKLLLUUYWCPKS-UHFFFAOYSA-N
XLogP3.37
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
2,2-dimethyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
CID 50747877
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168607088
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
[4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamic acid
CID 21483705
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol
CID 168597643
N-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 39866946
2-methyl-N-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 50747772
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
N-[4-[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]furan-2-carboxamide
CID 53103254
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea?
The IUPAC name of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea (CID 169356713) is [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea.
What is the SMILES notation for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea?
The canonical SMILES for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea is Cc1ccc(-c2noc(-c3ccc(NC(N)=S)cc3)n2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea?
The InChIKey is QTKLLLUUYWCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)14-19-15(21-20-14)12-6-8-13(9-7-12)18-16(17)22/h2-9H,1H3,(H3,17,18,22).
What are the key properties of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea?
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea has a molecular weight of 310.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea is sourced from PubChem (CID 169356713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).