1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

C16H16BrClN2OS — CID 100634270

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H16BrClN2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-12-7-8-13(17)14(18)9-12/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyNUWHLODCFOESQO-UHFFFAOYSA-N
MW399.74 g/mol
LogP4.99
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (PubChem CID 100634270) has the molecular formula C16H16BrClN2OS and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
PubChem CID100634270
Molecular FormulaC16H16BrClN2OS
Molecular Weight399.74 g/mol
Exact Mass397.99
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H16BrClN2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-12-7-8-13(17)14(18)9-12/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyNUWHLODCFOESQO-UHFFFAOYSA-N
XLogP4.99
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 3753198
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
2-chloro-4-[(2-ethoxyphenyl)methylamino]phenol
CID 107678736
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (CID 100634270) is 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is CCOc1ccccc1CNC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The InChIKey is NUWHLODCFOESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-12-7-8-13(17)14(18)9-12/h3-9H,2,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea has a molecular weight of 399.74 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100634270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).