1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea

C17H18FN3OS — CID 135776876

IUPAC1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(=S)NCc2ccc(F)cc2)cc(C)c1O
InChIInChI=1S/C17H18FN3OS/c1-11-7-14(8-12(2)16(11)22)10-20-21-17(23)19-9-13-3-5-15(18)6-4-13/h3-8,10,22H,9H2,1-2H3,(H2,19,21,23)/b20-10+
InChIKeyIJSMJTXVYPBWMH-KEBDBYFISA-N
MW331.42 g/mol
LogP3.15
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea (PubChem CID 135776876) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
PubChem CID135776876
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(=S)NCc2ccc(F)cc2)cc(C)c1O
InChIInChI=1S/C17H18FN3OS/c1-11-7-14(8-12(2)16(11)22)10-20-21-17(23)19-9-13-3-5-15(18)6-4-13/h3-8,10,22H,9H2,1-2H3,(H2,19,21,23)/b20-10+
InChIKeyIJSMJTXVYPBWMH-KEBDBYFISA-N
XLogP3.15
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
2-[4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8871416
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 8870395
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4240915
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
CID 1209467
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776894
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea (CID 135776876) is 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea is Cc1cc(/C=N/NC(=S)NCc2ccc(F)cc2)cc(C)c1O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The InChIKey is IJSMJTXVYPBWMH-KEBDBYFISA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-11-7-14(8-12(2)16(11)22)10-20-21-17(23)19-9-13-3-5-15(18)6-4-13/h3-8,10,22H,9H2,1-2H3,(H2,19,21,23)/b20-10+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea has a molecular weight of 331.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135776876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).