N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide

C34H42N2OS — CID 158203240

IUPACN-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1.S=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H21NO.C17H21NS/c2*19-16(15-4-2-1-3-5-15)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2,(H,18,19)
InChIKeyGBEPMKIRSJIXSR-UHFFFAOYSA-N
MW526.79 g/mol
LogP7.31
Rot. Bonds4

About N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide

N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide (PubChem CID 158203240) has the molecular formula C34H42N2OS and a molecular weight of 526.79 g/mol. Its IUPAC name is N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide
PubChem CID158203240
Molecular FormulaC34H42N2OS
Molecular Weight526.79 g/mol
Exact Mass526.30
IUPAC NameN-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1.S=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H21NO.C17H21NS/c2*19-16(15-4-2-1-3-5-15)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2,(H,18,19)
InChIKeyGBEPMKIRSJIXSR-UHFFFAOYSA-N
XLogP7.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 57.31
H-Bond Donors ≤ 52
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-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide?
The IUPAC name of N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide (CID 158203240) is N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide.
What is the SMILES notation for N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide?
The canonical SMILES for N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1.S=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide?
The InChIKey is GBEPMKIRSJIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C17H21NS/c2*19-16(15-4-2-1-3-5-15)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2,(H,18,19).
What are the key properties of N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide?
N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide has a molecular weight of 526.79 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide is sourced from PubChem (CID 158203240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).