N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

C21H28N2O3S — CID 54787737

IUPACN-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O3S/c1-25-5-6-26-18-4-2-3-17(10-18)22-20(27)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-4,10,14-16H,5-9,11-13H2,1H3,(H2,22,23,24,27)
InChIKeySACZXOHJLYZNQQ-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.74
Rot. Bonds6

About N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787737) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787737
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O3S/c1-25-5-6-26-18-4-2-3-17(10-18)22-20(27)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-4,10,14-16H,5-9,11-13H2,1H3,(H2,22,23,24,27)
InChIKeySACZXOHJLYZNQQ-UHFFFAOYSA-N
XLogP3.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
2,4-dichloro-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169954

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787737) is N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is COCCOc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is SACZXOHJLYZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-25-5-6-26-18-4-2-3-17(10-18)22-20(27)23-19(24)21-11-14-7-15(12-21)9-16(8-14)13-21/h2-4,10,14-16H,5-9,11-13H2,1H3,(H2,22,23,24,27).
What are the key properties of N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).