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

C14H10BrCl3N2S — CID 19649605

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H10BrCl3N2S/c15-9-2-4-13(12(18)5-9)20-14(21)19-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,19,20,21)
InChIKeyTXIACXYDRKWEOB-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.90
Rot. Bonds3

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

1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 19649605) has the molecular formula C14H10BrCl3N2S and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID19649605
Molecular FormulaC14H10BrCl3N2S
Molecular Weight424.58 g/mol
Exact Mass421.88
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H10BrCl3N2S/c15-9-2-4-13(12(18)5-9)20-14(21)19-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,19,20,21)
InChIKeyTXIACXYDRKWEOB-UHFFFAOYSA-N
XLogP5.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.90
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-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 2206236

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 19649605) is 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is TXIACXYDRKWEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl3N2S/c15-9-2-4-13(12(18)5-9)20-14(21)19-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 424.58 g/mol, XLogP of 5.90, 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-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 19649605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).