1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea

C18H17ClN4OS — CID 100762578

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C18H17ClN4OS/c1-11-6-7-15(12(2)8-11)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyMRBMIIWFQRUGNW-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.49
Rot. Bonds4

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 100762578) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID100762578
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C18H17ClN4OS/c1-11-6-7-15(12(2)8-11)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyMRBMIIWFQRUGNW-UHFFFAOYSA-N
XLogP4.49
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.49
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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100762967
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-(4-fluorophenyl)thiourea
CID 100762683
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
1-(3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6462207
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea (CID 100762578) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c(C)c1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is MRBMIIWFQRUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-11-6-7-15(12(2)8-11)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 372.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 100762578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).