[3-bromo-5-(difluoromethoxy)phenyl]thiourea

C8H7BrF2N2OS — CID 169357367

IUPAC[3-bromo-5-(difluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C8H7BrF2N2OS/c9-4-1-5(13-8(12)15)3-6(2-4)14-7(10)11/h1-3,7H,(H3,12,13,15)
InChIKeyZZZJXEKVAYPYIW-UHFFFAOYSA-N
MW297.12 g/mol
LogP2.71
Rot. Bonds3

About [3-bromo-5-(difluoromethoxy)phenyl]thiourea

[3-bromo-5-(difluoromethoxy)phenyl]thiourea (PubChem CID 169357367) has the molecular formula C8H7BrF2N2OS and a molecular weight of 297.12 g/mol. Its IUPAC name is [3-bromo-5-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-bromo-5-(difluoromethoxy)phenyl]thiourea
PubChem CID169357367
Molecular FormulaC8H7BrF2N2OS
Molecular Weight297.12 g/mol
Exact Mass295.94
IUPAC Name[3-bromo-5-(difluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C8H7BrF2N2OS/c9-4-1-5(13-8(12)15)3-6(2-4)14-7(10)11/h1-3,7H,(H3,12,13,15)
InChIKeyZZZJXEKVAYPYIW-UHFFFAOYSA-N
XLogP2.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
(3-bromo-5-chlorophenyl)thiourea
CID 131211224
N-[3-bromo-5-(difluoromethoxy)phenyl]formamide
CID 168653986
3-bromo-5-(difluoromethoxy)benzenethiol
CID 121227931
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
CID 169357163
2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
CID 118832442
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
(4-bromo-3,5-dimethylphenyl)thiourea
CID 50880536
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
CID 121227926
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of [3-bromo-5-(difluoromethoxy)phenyl]thiourea (CID 169357367) is [3-bromo-5-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [3-bromo-5-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for [3-bromo-5-(difluoromethoxy)phenyl]thiourea is NC(=S)Nc1cc(Br)cc(OC(F)F)c1.
What is the InChIKey of [3-bromo-5-(difluoromethoxy)phenyl]thiourea?
The InChIKey is ZZZJXEKVAYPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2OS/c9-4-1-5(13-8(12)15)3-6(2-4)14-7(10)11/h1-3,7H,(H3,12,13,15).
What are the key properties of [3-bromo-5-(difluoromethoxy)phenyl]thiourea?
[3-bromo-5-(difluoromethoxy)phenyl]thiourea has a molecular weight of 297.12 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169357367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).