1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea

C11H14BrFN2S — CID 115662463

IUPAC1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
InChIKeyDNKHTVGNPVZPTB-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.53
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea

1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea (PubChem CID 115662463) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
PubChem CID115662463
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
InChIKeyDNKHTVGNPVZPTB-UHFFFAOYSA-N
XLogP3.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.53
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-amino-3-(3-bromo-4-fluorophenyl)thiourea
CID 51000224
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
N-(3-bromo-4-fluorophenyl)-2-methyl-3-(methylamino)propanamide
CID 115738288
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 107610834
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea (CID 115662463) is 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is DNKHTVGNPVZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c1-7(2)6-14-11(16)15-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 305.22 g/mol, XLogP of 3.53, 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)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115662463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).