1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

C9H10FN3OS — CID 167713511

IUPAC1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(F)ccc1O
InChIInChI=1S/C9H10FN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15)
InChIKeyCBDSSAWWDHSWLC-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.96
Rot. Bonds2

About 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 167713511) has the molecular formula C9H10FN3OS and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID167713511
Molecular FormulaC9H10FN3OS
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(F)ccc1O
InChIInChI=1S/C9H10FN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15)
InChIKeyCBDSSAWWDHSWLC-UHFFFAOYSA-N
XLogP0.96
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.96
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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
5-fluoro-2-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135959958
2,4-dibromo-N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137362013
2,4-dibromo-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]benzamide
CID 142499199
1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 2401297
4-fluoro-2-[(phenylhydrazinylidene)methyl]phenol
CID 169381557
1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
CID 154693210
2-(4-fluoroanilino)-N-[(Z)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137168688
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (CID 167713511) is 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cc(F)ccc1O.
What is the InChIKey of 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is CBDSSAWWDHSWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15).
What are the key properties of 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 227.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 167713511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).