1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C19H22FN3OS — CID 135758734

IUPAC1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1cc(F)ccc1O
InChIInChI=1S/C19H22FN3OS/c1-4-17(16-11-14(20)7-10-18(16)24)22-23-19(25)21-15-8-5-13(6-9-15)12(2)3/h5-12,24H,4H2,1-3H3,(H2,21,23,25)/b22-17+
InChIKeyFKQYKWQBMZRUGV-OQKWZONESA-N
MW359.47 g/mol
LogP4.76
Rot. Bonds5

About 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 135758734) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID135758734
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1cc(F)ccc1O
InChIInChI=1S/C19H22FN3OS/c1-4-17(16-11-14(20)7-10-18(16)24)22-23-19(25)21-15-8-5-13(6-9-15)12(2)3/h5-12,24H,4H2,1-3H3,(H2,21,23,25)/b22-17+
InChIKeyFKQYKWQBMZRUGV-OQKWZONESA-N
XLogP4.76
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135758728
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
1-(3,4-dimethoxyphenyl)-3-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]thiourea
CID 135846458
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]cyclopropanecarboxamide
CID 135558237
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8655758
4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
4-tert-butyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135614080
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271852
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135607411

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 135758734) is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea is CC/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1cc(F)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is FKQYKWQBMZRUGV-OQKWZONESA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-4-17(16-11-14(20)7-10-18(16)24)22-23-19(25)21-15-8-5-13(6-9-15)12(2)3/h5-12,24H,4H2,1-3H3,(H2,21,23,25)/b22-17+.
What are the key properties of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 359.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 135758734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).