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

C18H17ClN4O2S — CID 100759766

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H17ClN4O2S/c1-2-24-15-6-4-3-5-14(15)21-18(26)20-11-16-22-17(23-25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H2,20,21,26)
InChIKeyFBLIRNRRTPFEME-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.28
Rot. Bonds6

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 100759766) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID100759766
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H17ClN4O2S/c1-2-24-15-6-4-3-5-14(15)21-18(26)20-11-16-22-17(23-25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H2,20,21,26)
InChIKeyFBLIRNRRTPFEME-UHFFFAOYSA-N
XLogP4.28
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.28
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-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761182
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 50759762
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762383
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797836
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 889519
1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761543
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea (CID 100759766) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is FBLIRNRRTPFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-2-24-15-6-4-3-5-14(15)21-18(26)20-11-16-22-17(23-25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H2,20,21,26).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 388.88 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 100759766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).