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

C14H11BrCl2N2S — CID 19649583

IUPAC1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrCl2N2S/c15-10-2-5-12(6-3-10)19-14(20)18-8-9-1-4-11(16)7-13(9)17/h1-7H,8H2,(H2,18,19,20)
InChIKeyBHQPHNQZCMBAPO-UHFFFAOYSA-N
MW390.13 g/mol
LogP5.24
Rot. Bonds3

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

1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 19649583) has the molecular formula C14H11BrCl2N2S and a molecular weight of 390.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID19649583
Molecular FormulaC14H11BrCl2N2S
Molecular Weight390.13 g/mol
Exact Mass387.92
IUPAC Name1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrCl2N2S/c15-10-2-5-12(6-3-10)19-14(20)18-8-9-1-4-11(16)7-13(9)17/h1-7H,8H2,(H2,18,19,20)
InChIKeyBHQPHNQZCMBAPO-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.13
LogP ≤ 55.24
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-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 19649583) is 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is BHQPHNQZCMBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2S/c15-10-2-5-12(6-3-10)19-14(20)18-8-9-1-4-11(16)7-13(9)17/h1-7H,8H2,(H2,18,19,20).
What are the key properties of 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 390.13 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 19649583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).