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

C15H13BrCl2N2S — CID 3823326

IUPAC1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)NCc1ccccc1Br
InChIInChI=1S/C15H13BrCl2N2S/c16-13-4-2-1-3-10(13)8-19-15(21)20-9-11-5-6-12(17)7-14(11)18/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyIMPCHLYPAFMXJH-UHFFFAOYSA-N
MW404.16 g/mol
LogP4.92
Rot. Bonds4

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

1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 3823326) has the molecular formula C15H13BrCl2N2S and a molecular weight of 404.16 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID3823326
Molecular FormulaC15H13BrCl2N2S
Molecular Weight404.16 g/mol
Exact Mass401.94
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)NCc1ccccc1Br
InChIInChI=1S/C15H13BrCl2N2S/c16-13-4-2-1-3-10(13)8-19-15(21)20-9-11-5-6-12(17)7-14(11)18/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyIMPCHLYPAFMXJH-UHFFFAOYSA-N
XLogP4.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 54.92
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-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3773281
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115596908
1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
CID 3772875
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 3823326) is 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1Cl)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is IMPCHLYPAFMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2S/c16-13-4-2-1-3-10(13)8-19-15(21)20-9-11-5-6-12(17)7-14(11)18/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 404.16 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3823326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).