1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C16H22FN3OS — CID 135816185

IUPAC1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC/C(=N\NC(=S)N[C@@H]1CCCC[C@@H]1C)c1cc(F)ccc1O
InChIInChI=1S/C16H22FN3OS/c1-10-5-3-4-6-14(10)18-16(22)20-19-11(2)13-9-12(17)7-8-15(13)21/h7-10,14,21H,3-6H2,1-2H3,(H2,18,20,22)/b19-11+/t10-,14+/m0/s1
InChIKeyYGMHQDNPPQBREJ-YHTGWXLMSA-N
MW323.44 g/mol
LogP3.30
Rot. Bonds3

About 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 135816185) has the molecular formula C16H22FN3OS and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID135816185
Molecular FormulaC16H22FN3OS
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC/C(=N\NC(=S)N[C@@H]1CCCC[C@@H]1C)c1cc(F)ccc1O
InChIInChI=1S/C16H22FN3OS/c1-10-5-3-4-6-14(10)18-16(22)20-19-11(2)13-9-12(17)7-8-15(13)21/h7-10,14,21H,3-6H2,1-2H3,(H2,18,20,22)/b19-11+/t10-,14+/m0/s1
InChIKeyYGMHQDNPPQBREJ-YHTGWXLMSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.30
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-cyclohexyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135612403
1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2798236
1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-cyclohexyl-3-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]thiourea
CID 135731260
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
CID 135846510
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8654321
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 135816185) is 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C/C(=N\NC(=S)N[C@@H]1CCCC[C@@H]1C)c1cc(F)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is YGMHQDNPPQBREJ-YHTGWXLMSA-N. The full InChI is InChI=1S/C16H22FN3OS/c1-10-5-3-4-6-14(10)18-16(22)20-19-11(2)13-9-12(17)7-8-15(13)21/h7-10,14,21H,3-6H2,1-2H3,(H2,18,20,22)/b19-11+/t10-,14+/m0/s1.
What are the key properties of 1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 323.44 g/mol, XLogP of 3.30, 3 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-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).