1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea

C21H17F2N3O2S — CID 11596775

IUPAC1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-12-2-6-15(7-3-12)24-21(29)26-25-20(28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28)(H2,24,26,29)
InChIKeyBKZFDJKQGULKEO-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.28
Rot. Bonds3

About 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea

1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 11596775) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID11596775
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-12-2-6-15(7-3-12)24-21(29)26-25-20(28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28)(H2,24,26,29)
InChIKeyBKZFDJKQGULKEO-UHFFFAOYSA-N
XLogP4.28
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea
CID 11602754
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
N-(4-cyanophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 71812072
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
1-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-2,2-dimethylpropan-1-one
CID 58554662
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295
5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide
CID 71812059
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 9278661
N-butyl-5-(2-fluoro-4-methylphenyl)-2-hydroxybenzamide
CID 161032004
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
4-(2,4-difluorophenyl)-2-methylphenol
CID 53218882
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea (CID 11596775) is 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)cc1.
What is the InChIKey of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is BKZFDJKQGULKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-12-2-6-15(7-3-12)24-21(29)26-25-20(28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea?
1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 413.45 g/mol, XLogP of 4.28, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 11596775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).