1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C17H18BrFN2OS — CID 100636081

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H18BrFN2OS/c1-11(2)22-14-6-3-12(4-7-14)10-20-17(23)21-16-8-5-13(18)9-15(16)19/h3-9,11H,10H2,1-2H3,(H2,20,21,23)
InChIKeyCAVVEKUXEMSBBM-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.86
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 100636081) has the molecular formula C17H18BrFN2OS and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID100636081
Molecular FormulaC17H18BrFN2OS
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H18BrFN2OS/c1-11(2)22-14-6-3-12(4-7-14)10-20-17(23)21-16-8-5-13(18)9-15(16)19/h3-9,11H,10H2,1-2H3,(H2,20,21,23)
InChIKeyCAVVEKUXEMSBBM-UHFFFAOYSA-N
XLogP4.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.86
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

1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625305
1-(5-bromo-2-methylphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 55792899
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
N-(4-bromo-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 18084154
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 100636081) is 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CC(C)Oc1ccc(CNC(=S)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is CAVVEKUXEMSBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2OS/c1-11(2)22-14-6-3-12(4-7-14)10-20-17(23)21-16-8-5-13(18)9-15(16)19/h3-9,11H,10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 397.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 100636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).