N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

C18H22N2O2S — CID 4658353

IUPACN-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O2S/c21-15-3-1-2-14(7-15)19-17(23)20-16(22)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,21H,4-6,8-10H2,(H2,19,20,22,23)
InChIKeyMUBXSOWVUXXVFX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.42
Rot. Bonds2

About N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide

N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 4658353) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
PubChem CID4658353
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O2S/c21-15-3-1-2-14(7-15)19-17(23)20-16(22)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,21H,4-6,8-10H2,(H2,19,20,22,23)
InChIKeyMUBXSOWVUXXVFX-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Adamantan-1-yl-3-(3-hydroxy-phenyl)-urea
CID 22932424
N-[(3,4-dimethoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787709
N-[(3-hydroxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2420739
N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
CID 3436612
N-[(4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4472797
N-[(3-methoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787506
N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787545
N-(3-benzyl-5-hydroxyphenyl)adamantane-1-carboxamide
CID 145987094
1-(Adamantan-1-ylcarbonyl)-3-(2,6-difluoro-4-hydroxyphenyl)thiourea
CID 139083887
1-Benzoyl-3-(3-hydroxyphenyl)thiourea
CID 883318
N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
CID 4642088
N-[(3-hydroxyphenyl)carbamothioyl]dodecanamide
CID 4561517

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide (CID 4658353) is N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1cccc(O)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is MUBXSOWVUXXVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-15-3-1-2-14(7-15)19-17(23)20-16(22)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,21H,4-6,8-10H2,(H2,19,20,22,23).
What are the key properties of N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide?
N-[(3-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-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4658353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).