1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea

C14H20FN3OS — CID 135846510

IUPAC1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
SMILESC/C(=N\NC(=S)NCCC(C)C)c1cc(F)ccc1O
InChIInChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-10(3)12-8-11(15)4-5-13(12)19/h4-5,8-9,19H,6-7H2,1-3H3,(H2,16,18,20)/b17-10+
InChIKeyYLCCIZYKMNWHKL-LICLKQGHSA-N
MW297.40 g/mol
LogP2.77
Rot. Bonds5

About 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea (PubChem CID 135846510) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
PubChem CID135846510
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
SMILESC/C(=N\NC(=S)NCCC(C)C)c1cc(F)ccc1O
InChIInChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-10(3)12-8-11(15)4-5-13(12)19/h4-5,8-9,19H,6-7H2,1-3H3,(H2,16,18,20)/b17-10+
InChIKeyYLCCIZYKMNWHKL-LICLKQGHSA-N
XLogP2.77
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.77
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-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2798236
1-cyclohexyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135612403
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135816185
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
4-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenol
CID 137191057
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
N'-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 135575936

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea (CID 135846510) is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea is C/C(=N\NC(=S)NCCC(C)C)c1cc(F)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea?
The InChIKey is YLCCIZYKMNWHKL-LICLKQGHSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-10(3)12-8-11(15)4-5-13(12)19/h4-5,8-9,19H,6-7H2,1-3H3,(H2,16,18,20)/b17-10+.
What are the key properties of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea?
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea has a molecular weight of 297.40 g/mol, XLogP of 2.77, 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)ethylideneamino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 135846510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).