N-(benzenecarbonothioyl)adamantane-1-carboxamide

C18H21NOS — CID 135032274

IUPACN-(benzenecarbonothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NOS/c20-17(19-16(21)15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H,19,20,21)
InChIKeyYARGTFJGCKBORW-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.69
Rot. Bonds2

About N-(benzenecarbonothioyl)adamantane-1-carboxamide

N-(benzenecarbonothioyl)adamantane-1-carboxamide (PubChem CID 135032274) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(benzenecarbonothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(benzenecarbonothioyl)adamantane-1-carboxamide
PubChem CID135032274
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(benzenecarbonothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NOS/c20-17(19-16(21)15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H,19,20,21)
InChIKeyYARGTFJGCKBORW-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(benzenecarbonothioyl)adamantane-1-carboxamide?
The IUPAC name of N-(benzenecarbonothioyl)adamantane-1-carboxamide (CID 135032274) is N-(benzenecarbonothioyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(benzenecarbonothioyl)adamantane-1-carboxamide?
The canonical SMILES for N-(benzenecarbonothioyl)adamantane-1-carboxamide is O=C(NC(=S)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(benzenecarbonothioyl)adamantane-1-carboxamide?
The InChIKey is YARGTFJGCKBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c20-17(19-16(21)15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H,19,20,21).
What are the key properties of N-(benzenecarbonothioyl)adamantane-1-carboxamide?
N-(benzenecarbonothioyl)adamantane-1-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenecarbonothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 135032274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).