1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea

C20H21F2N3O2S — CID 15955994

IUPAC1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1cc(-c2cc(F)cc(F)c2)ccc1O
InChIInChI=1S/C20H21F2N3O2S/c21-14-8-13(9-15(22)11-14)12-6-7-18(26)17(10-12)19(27)24-25-20(28)23-16-4-2-1-3-5-16/h6-11,16,26H,1-5H2,(H,24,27)(H2,23,25,28)
InChIKeyFIKXSWCUCWUCSV-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.78
Rot. Bonds3

About 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea

1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea (PubChem CID 15955994) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea
PubChem CID15955994
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1cc(-c2cc(F)cc(F)c2)ccc1O
InChIInChI=1S/C20H21F2N3O2S/c21-14-8-13(9-15(22)11-14)12-6-7-18(26)17(10-12)19(27)24-25-20(28)23-16-4-2-1-3-5-16/h6-11,16,26H,1-5H2,(H,24,27)(H2,23,25,28)
InChIKeyFIKXSWCUCWUCSV-UHFFFAOYSA-N
XLogP3.78
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383
1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
CID 9090111
N-[(1S,3S)-3-(cyclopropylcarbamoyl)cyclohexyl]-5-fluoro-2-hydroxybenzamide
CID 96562007
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
N-(4-chlorocyclohexyl)-5-fluoro-2-hydroxybenzamide
CID 113281742
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
N-(4-aminocyclohexyl)-5-fluoro-2-hydroxybenzamide
CID 113281549
5-fluoro-2-hydroxy-N-piperidin-4-ylbenzamide
CID 115298625
1-cyclohexyl-3-(cyclopropanecarbonylamino)thiourea
CID 24644179

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea (CID 15955994) is 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea is O=C(NNC(=S)NC1CCCCC1)c1cc(-c2cc(F)cc(F)c2)ccc1O.
What is the InChIKey of 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea?
The InChIKey is FIKXSWCUCWUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c21-14-8-13(9-15(22)11-14)12-6-7-18(26)17(10-12)19(27)24-25-20(28)23-16-4-2-1-3-5-16/h6-11,16,26H,1-5H2,(H,24,27)(H2,23,25,28).
What are the key properties of 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea?
1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea has a molecular weight of 405.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]thiourea is sourced from PubChem (CID 15955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).