1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea

C15H13BrF2N2S — CID 3868173

IUPAC1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
SMILESCc1cc(NC(=S)NCc2cc(F)ccc2F)ccc1Br
InChIInChI=1S/C15H13BrF2N2S/c1-9-6-12(3-4-13(9)16)20-15(21)19-8-10-7-11(17)2-5-14(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyJHOTWYGXZVTAMP-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.52
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea (PubChem CID 3868173) has the molecular formula C15H13BrF2N2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
PubChem CID3868173
Molecular FormulaC15H13BrF2N2S
Molecular Weight371.25 g/mol
Exact Mass370.00
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
SMILESCc1cc(NC(=S)NCc2cc(F)ccc2F)ccc1Br
InChIInChI=1S/C15H13BrF2N2S/c1-9-6-12(3-4-13(9)16)20-15(21)19-8-10-7-11(17)2-5-14(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyJHOTWYGXZVTAMP-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.52
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-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757582
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea (CID 3868173) is 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea is Cc1cc(NC(=S)NCc2cc(F)ccc2F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea?
The InChIKey is JHOTWYGXZVTAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2S/c1-9-6-12(3-4-13(9)16)20-15(21)19-8-10-7-11(17)2-5-14(10)18/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea has a molecular weight of 371.25 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea is sourced from PubChem (CID 3868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).