1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea

C14H12F2N2OS — CID 87654545

IUPAC1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)NCc2ccccc2)cc1F
InChIInChI=1S/C14H12F2N2OS/c15-11-6-10(7-12(16)13(11)19)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20)
InChIKeyKTRCIVQVJDVOBR-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.16
Rot. Bonds3

About 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea

1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (PubChem CID 87654545) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
PubChem CID87654545
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
SMILESOc1c(F)cc(NC(=S)NCc2ccccc2)cc1F
InChIInChI=1S/C14H12F2N2OS/c15-11-6-10(7-12(16)13(11)19)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20)
InChIKeyKTRCIVQVJDVOBR-UHFFFAOYSA-N
XLogP3.16
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1-(3-fluoro-4-hydroxy-5-phosphanylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 142879634
2-(benzylcarbamothioylamino)-N-(3,4-difluorophenyl)acetamide
CID 8771439
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
1-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea (CID 87654545) is 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is Oc1c(F)cc(NC(=S)NCc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
The InChIKey is KTRCIVQVJDVOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-11-6-10(7-12(16)13(11)19)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20).
What are the key properties of 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea?
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea has a molecular weight of 294.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea is sourced from PubChem (CID 87654545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).