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

C17H15ClN4OS — CID 100761543

IUPAC1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccccc1-c1noc(CNC(=S)Nc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN4OS/c1-11-6-2-3-7-12(11)16-21-15(23-22-16)10-19-17(24)20-14-9-5-4-8-13(14)18/h2-9H,10H2,1H3,(H2,19,20,24)
InChIKeyVSEMQCQHTBOWHU-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.19
Rot. Bonds4

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

1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100761543) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100761543
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccccc1-c1noc(CNC(=S)Nc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN4OS/c1-11-6-2-3-7-12(11)16-21-15(23-22-16)10-19-17(24)20-14-9-5-4-8-13(14)18/h2-9H,10H2,1H3,(H2,19,20,24)
InChIKeyVSEMQCQHTBOWHU-UHFFFAOYSA-N
XLogP4.19
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.19
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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100761853
3-(2,6-dichlorophenyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 100604654
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pentanamide
CID 17101262
phenyl N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322766
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
CID 100762578
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
3-[(2-chlorophenyl)methoxy]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 100750231
3-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6459787
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-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100761543) is 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is Cc1ccccc1-c1noc(CNC(=S)Nc2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is VSEMQCQHTBOWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-11-6-2-3-7-12(11)16-21-15(23-22-16)10-19-17(24)20-14-9-5-4-8-13(14)18/h2-9H,10H2,1H3,(H2,19,20,24).
What are the key properties of 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 358.85 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100761543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).