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

C18H17ClN4O2S — CID 100761962

IUPAC1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-2-24-15-9-3-12(4-10-15)17-22-16(25-23-17)11-20-18(26)21-14-7-5-13(19)6-8-14/h3-10H,2,11H2,1H3,(H2,20,21,26)
InChIKeyROVCRSKQZLMGET-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.28
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100761962) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100761962
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-2-24-15-9-3-12(4-10-15)17-22-16(25-23-17)11-20-18(26)21-14-7-5-13(19)6-8-14/h3-10H,2,11H2,1H3,(H2,20,21,26)
InChIKeyROVCRSKQZLMGET-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-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762383
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762349
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
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-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100760010
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100761962) is 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is ROVCRSKQZLMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-2-24-15-9-3-12(4-10-15)17-22-16(25-23-17)11-20-18(26)21-14-7-5-13(19)6-8-14/h3-10H,2,11H2,1H3,(H2,20,21,26).
What are the key properties of 1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]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-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100761962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).