N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

C23H30N2O3S — CID 54787738

IUPACN-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1OCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O3S/c26-21(23-11-15-8-16(12-23)10-17(9-15)13-23)25-22(29)24-19-5-1-2-6-20(19)28-14-18-4-3-7-27-18/h1-2,5-6,15-18H,3-4,7-14H2,(H2,24,25,26,29)
InChIKeyZMBLZGVOQRWMMY-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.27
Rot. Bonds5

About N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787738) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787738
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1OCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O3S/c26-21(23-11-15-8-16(12-23)10-17(9-15)13-23)25-22(29)24-19-5-1-2-6-20(19)28-14-18-4-3-7-27-18/h1-2,5-6,15-18H,3-4,7-14H2,(H2,24,25,26,29)
InChIKeyZMBLZGVOQRWMMY-UHFFFAOYSA-N
XLogP4.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(oxolan-2-ylmethoxy)phenyl]adamantane-1-carboxamide
CID 54787347
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17170314
4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17170340
3-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17170320
N-[3-(oxolan-2-ylmethoxy)phenyl]adamantane-1-carboxamide
CID 46580008
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
CID 54787534
2-(diethylamino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54813459
4-chloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17170162
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
2-[cyclohexyl(methyl)amino]-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54817408

Frequently Asked Questions

What is the IUPAC name of N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787738) is N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccccc1OCC1CCCO1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is ZMBLZGVOQRWMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c26-21(23-11-15-8-16(12-23)10-17(9-15)13-23)25-22(29)24-19-5-1-2-6-20(19)28-14-18-4-3-7-27-18/h1-2,5-6,15-18H,3-4,7-14H2,(H2,24,25,26,29).
What are the key properties of N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).