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

C17H14BrClN4OS — CID 100758627

IUPAC1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1cccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14BrClN4OS/c1-10-3-2-4-11(7-10)16-22-15(24-23-16)9-20-17(25)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H2,20,21,25)
InChIKeyHTSKFBZMQHBHJX-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.95
Rot. Bonds4

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

1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100758627) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100758627
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1cccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14BrClN4OS/c1-10-3-2-4-11(7-10)16-22-15(24-23-16)9-20-17(25)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H2,20,21,25)
InChIKeyHTSKFBZMQHBHJX-UHFFFAOYSA-N
XLogP4.95
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.95
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-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
CID 100761000
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100758586
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 100762683
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-(2,4-dimethylphenyl)thiourea
CID 100762578

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100758627) is 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is Cc1cccc(-c2noc(CNC(=S)Nc3ccc(Br)c(Cl)c3)n2)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is HTSKFBZMQHBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c1-10-3-2-4-11(7-10)16-22-15(24-23-16)9-20-17(25)21-12-5-6-13(18)14(19)8-12/h2-8H,9H2,1H3,(H2,20,21,25).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 437.75 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100758627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).