N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide

C19H24N2O2S — CID 3436612

IUPACN-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
SMILESCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1
InChIInChI=1S/C19H24N2O2S/c1-21(15-2-4-16(22)5-3-15)18(24)20-17(23)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14,22H,6-11H2,1H3,(H,20,23,24)
InChIKeyIQCDEQXEGFHJHO-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.45
Rot. Bonds2

About N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide

N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide (PubChem CID 3436612) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
PubChem CID3436612
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
SMILESCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1
InChIInChI=1S/C19H24N2O2S/c1-21(15-2-4-16(22)5-3-15)18(24)20-17(23)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14,22H,6-11H2,1H3,(H,20,23,24)
InChIKeyIQCDEQXEGFHJHO-UHFFFAOYSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide (CID 3436612) is N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide is CN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1.
What is the InChIKey of N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide?
The InChIKey is IQCDEQXEGFHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-21(15-2-4-16(22)5-3-15)18(24)20-17(23)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14,22H,6-11H2,1H3,(H,20,23,24).
What are the key properties of N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide?
N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3436612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).