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

C19H21N5O3S2 — CID 100759097

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C19H21N5O3S2/c1-13-7-9-14(10-8-13)18-22-17(27-23-18)12-20-19(28)21-15-5-4-6-16(11-15)24(2)29(3,25)26/h4-11H,12H2,1-3H3,(H2,20,21,28)
InChIKeyQZXZLCZPYYISIG-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.93
Rot. Bonds6

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

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100759097) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100759097
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C19H21N5O3S2/c1-13-7-9-14(10-8-13)18-22-17(27-23-18)12-20-19(28)21-15-5-4-6-16(11-15)24(2)29(3,25)26/h4-11H,12H2,1-3H3,(H2,20,21,28)
InChIKeyQZXZLCZPYYISIG-UHFFFAOYSA-N
XLogP2.93
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100760555
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100759275
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759242
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
5-[(dimethylsulfamoylamino)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 110322873

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100759097) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is Cc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is QZXZLCZPYYISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-13-7-9-14(10-8-13)18-22-17(27-23-18)12-20-19(28)21-15-5-4-6-16(11-15)24(2)29(3,25)26/h4-11H,12H2,1-3H3,(H2,20,21,28).
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 431.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100759097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).