(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea

C14H12BrFN2OS — CID 169356884

IUPAC(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea
SMILESNC(=S)Nc1cc(F)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrFN2OS/c15-11-6-10(18-14(17)20)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,17,18,20)
InChIKeyYOTOSLVKLGZIKQ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.82
Rot. Bonds4

About (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea

(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea (PubChem CID 169356884) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea
PubChem CID169356884
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea
SMILESNC(=S)Nc1cc(F)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C14H12BrFN2OS/c15-11-6-10(18-14(17)20)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,17,18,20)
InChIKeyYOTOSLVKLGZIKQ-UHFFFAOYSA-N
XLogP3.82
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.82
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

5-(bromomethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79888121
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
1-bromo-5-fluoro-3-iodo-2-phenylmethoxybenzene
CID 171367726
5-bromo-N-methoxy-2,3-dimethyl-4-phenylmethoxybenzamide
CID 87130031
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
CID 91197149
N-(5-carbamoyl-2,4-difluorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 56570661
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
3-bromo-5-methyl-4-phenylmethoxyaniline
CID 142435992

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea?
The IUPAC name of (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea (CID 169356884) is (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea is NC(=S)Nc1cc(F)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea?
The InChIKey is YOTOSLVKLGZIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c15-11-6-10(18-14(17)20)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H3,17,18,20).
What are the key properties of (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea?
(3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea has a molecular weight of 355.23 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluoro-4-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 169356884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).