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

C19H21N5O4S2 — CID 100760555

IUPAC1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C19H21N5O4S2/c1-24(30(3,25)26)15-6-4-5-14(11-15)21-19(29)20-12-17-22-18(23-28-17)13-7-9-16(27-2)10-8-13/h4-11H,12H2,1-3H3,(H2,20,21,29)
InChIKeySLRYQPNMEMVEDV-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.63
Rot. Bonds7

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

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100760555) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100760555
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C19H21N5O4S2/c1-24(30(3,25)26)15-6-4-5-14(11-15)21-19(29)20-12-17-22-18(23-28-17)13-7-9-16(27-2)10-8-13/h4-11H,12H2,1-3H3,(H2,20,21,29)
InChIKeySLRYQPNMEMVEDV-UHFFFAOYSA-N
XLogP2.63
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759097
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133235464
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100760335
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100760320
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100760555) is 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is COc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is SLRYQPNMEMVEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-24(30(3,25)26)15-6-4-5-14(11-15)21-19(29)20-12-17-22-18(23-28-17)13-7-9-16(27-2)10-8-13/h4-11H,12H2,1-3H3,(H2,20,21,29).
What are the key properties of 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 447.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100760555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).