1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea

C8H7BrF2N2S — CID 19679745

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C8H7BrF2N2S/c1-12-8(14)13-7-5(9)2-4(10)3-6(7)11/h2-3H,1H3,(H2,12,13,14)
InChIKeyQZHWMNCNTJTKRQ-UHFFFAOYSA-N
MW281.13 g/mol
LogP2.64
Rot. Bonds1

About 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea

1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea (PubChem CID 19679745) has the molecular formula C8H7BrF2N2S and a molecular weight of 281.13 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
PubChem CID19679745
Molecular FormulaC8H7BrF2N2S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C8H7BrF2N2S/c1-12-8(14)13-7-5(9)2-4(10)3-6(7)11/h2-3H,1H3,(H2,12,13,14)
InChIKeyQZHWMNCNTJTKRQ-UHFFFAOYSA-N
XLogP2.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.64
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-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19679756
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
CID 116509575
1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19679760
N-(2-bromo-4,6-difluorophenyl)-2,2,2-trifluoroacetamide
CID 17068588
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496506
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
2-amino-N-(2-bromo-4,6-difluorophenyl)-2-ethylbutanamide
CID 79809416
2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
3-amino-N-(2-bromo-4,6-difluorophenyl)-5-fluoro-4-methylbenzamide
CID 60862529

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea (CID 19679745) is 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea is CNC(=S)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea?
The InChIKey is QZHWMNCNTJTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2S/c1-12-8(14)13-7-5(9)2-4(10)3-6(7)11/h2-3H,1H3,(H2,12,13,14).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea?
1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea has a molecular weight of 281.13 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea is sourced from PubChem (CID 19679745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).