1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea

C14H11Br2FN2S — CID 3256503

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C14H11Br2FN2S/c15-10-2-4-11(5-3-10)19-14(20)18-8-9-1-6-13(17)12(16)7-9/h1-7H,8H2,(H2,18,19,20)
InChIKeyVDOOHFBSVFDWAZ-UHFFFAOYSA-N
MW418.13 g/mol
LogP4.84
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea

1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea (PubChem CID 3256503) has the molecular formula C14H11Br2FN2S and a molecular weight of 418.13 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
PubChem CID3256503
Molecular FormulaC14H11Br2FN2S
Molecular Weight418.13 g/mol
Exact Mass415.90
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C14H11Br2FN2S/c15-10-2-4-11(5-3-10)19-14(20)18-8-9-1-6-13(17)12(16)7-9/h1-7H,8H2,(H2,18,19,20)
InChIKeyVDOOHFBSVFDWAZ-UHFFFAOYSA-N
XLogP4.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3818955
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
(3-bromo-4-fluorophenyl)methylurea
CID 131036089
1-amino-3-(3-bromo-4-fluorophenyl)thiourea
CID 51000224
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea (CID 3256503) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea is Fc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea?
The InChIKey is VDOOHFBSVFDWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2S/c15-10-2-4-11(5-3-10)19-14(20)18-8-9-1-6-13(17)12(16)7-9/h1-7H,8H2,(H2,18,19,20).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea has a molecular weight of 418.13 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea is sourced from PubChem (CID 3256503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).