N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

C18H20F2N2O2S — CID 139083887

IUPACN-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(O)cc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20F2N2O2S/c19-13-4-12(23)5-14(20)15(13)21-17(25)22-16(24)18-6-9-1-10(7-18)3-11(2-9)8-18/h4-5,9-11,23H,1-3,6-8H2,(H2,21,22,24,25)
InChIKeyJLCPGSZMSSPVST-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.70
Rot. Bonds2

About N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 139083887) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID139083887
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC NameN-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(O)cc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20F2N2O2S/c19-13-4-12(23)5-14(20)15(13)21-17(25)22-16(24)18-6-9-1-10(7-18)3-11(2-9)8-18/h4-5,9-11,23H,1-3,6-8H2,(H2,21,22,24,25)
InChIKeyJLCPGSZMSSPVST-UHFFFAOYSA-N
XLogP3.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 139083887) is N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1c(F)cc(O)cc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is JLCPGSZMSSPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c19-13-4-12(23)5-14(20)15(13)21-17(25)22-16(24)18-6-9-1-10(7-18)3-11(2-9)8-18/h4-5,9-11,23H,1-3,6-8H2,(H2,21,22,24,25).
What are the key properties of N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 139083887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).