N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

C18H22N2O2S — CID 54787545

IUPACN-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O2S/c21-15-4-2-1-3-14(15)19-17(23)20-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21H,5-10H2,(H2,19,20,22,23)
InChIKeyBAQQXYRJOPVOQW-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.42
Rot. Bonds2

About N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787545) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID54787545
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O2S/c21-15-4-2-1-3-14(15)19-17(23)20-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21H,5-10H2,(H2,19,20,22,23)
InChIKeyBAQQXYRJOPVOQW-UHFFFAOYSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantan-1-yl-3-(2-hydroxy-phenyl)-urea
CID 22932333
N-{[(2-hydroxy-3,5-dimethylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 798461
N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4658353
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-{[(2-hydroxy-5-isopropylphenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 973818
N-{[(2-hydroxy-4-methylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 884131
N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
CID 3436612
N-[(4-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 2830739
N-[(4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4472797
1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide
CID 51003482
N-[(2-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884396
1-(Adamantan-1-ylcarbonyl)-3-(2,6-difluoro-4-hydroxyphenyl)thiourea
CID 139083887

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 54787545) is N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is BAQQXYRJOPVOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-15-4-2-1-3-14(15)19-17(23)20-16(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21H,5-10H2,(H2,19,20,22,23).
What are the key properties of N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).