N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

C23H32N2O2S — CID 54787756

IUPACN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O2S/c1-15(2)7-8-27-20-5-3-19(4-6-20)24-22(28)25-21(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyIEZXTNUUZJRKFX-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.14
Rot. Bonds6

About N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787756) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787756
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O2S/c1-15(2)7-8-27-20-5-3-19(4-6-20)24-22(28)25-21(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyIEZXTNUUZJRKFX-UHFFFAOYSA-N
XLogP5.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787833
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787756) is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is CC(C)CCOc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is IEZXTNUUZJRKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-15(2)7-8-27-20-5-3-19(4-6-20)24-22(28)25-21(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,15-18H,7-14H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).