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

C16H15F2N3O2S — CID 11602754

IUPAC1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C16H15F2N3O2S/c1-2-19-16(24)21-20-15(23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeyKVILKZFGVYPVDE-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.47
Rot. Bonds3

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

1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea (PubChem CID 11602754) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea
PubChem CID11602754
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C16H15F2N3O2S/c1-2-19-16(24)21-20-15(23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeyKVILKZFGVYPVDE-UHFFFAOYSA-N
XLogP2.47
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.47
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-(4-methylphenyl)thiourea
CID 11596775
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
4-(2,4-difluorophenyl)-2-ethylphenol
CID 59810220
1-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-2,2-dimethylpropan-1-one
CID 58554662
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
N-butyl-5-(2-fluoro-4-methylphenyl)-2-hydroxybenzamide
CID 161032004
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 1295683
N-(4-cyanophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 71812072
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404
1-[5-(2,4-difluorophenyl)-2-fluorophenyl]ethanone
CID 175647195

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea (CID 11602754) is 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1cc(-c2ccc(F)cc2F)ccc1O.
What is the InChIKey of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea?
The InChIKey is KVILKZFGVYPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-2-19-16(24)21-20-15(23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea?
1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-ethylthiourea has a molecular weight of 351.38 g/mol, XLogP of 2.47, 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-ethylthiourea is sourced from PubChem (CID 11602754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).