1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea

C15H13Br2ClN2S — CID 19687725

IUPAC1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
SMILESCCc1cc(Br)ccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13Br2ClN2S/c1-2-9-7-10(16)3-5-13(9)19-15(21)20-14-6-4-11(17)8-12(14)18/h3-8H,2H2,1H3,(H2,19,20,21)
InChIKeyNGKCCQKPUFQCTF-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.24
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea (PubChem CID 19687725) has the molecular formula C15H13Br2ClN2S and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
PubChem CID19687725
Molecular FormulaC15H13Br2ClN2S
Molecular Weight448.61 g/mol
Exact Mass445.89
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
SMILESCCc1cc(Br)ccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13Br2ClN2S/c1-2-9-7-10(16)3-5-13(9)19-15(21)20-14-6-4-11(17)8-12(14)18/h3-8H,2H2,1H3,(H2,19,20,21)
InChIKeyNGKCCQKPUFQCTF-UHFFFAOYSA-N
XLogP6.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794
1-(4-bromo-2-ethylphenyl)-3-(2,3-dimethylphenyl)thiourea
CID 19687710
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
CID 19687737
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
1-(4-bromo-2-chlorophenyl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 17300793
1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
CID 2211503
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea (CID 19687725) is 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea is CCc1cc(Br)ccc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea?
The InChIKey is NGKCCQKPUFQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClN2S/c1-2-9-7-10(16)3-5-13(9)19-15(21)20-14-6-4-11(17)8-12(14)18/h3-8H,2H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea has a molecular weight of 448.61 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea is sourced from PubChem (CID 19687725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).