N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide

C19H25N3OS — CID 71883760

IUPACN-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)N2CC3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H25N3OS/c1-12(23)20-16-2-4-17(5-3-16)21-19(24)22-11-15-7-13-6-14(8-15)10-18(22)9-13/h2-5,13-15,18H,6-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyLSIJWLBLSIZPIN-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.85
Rot. Bonds2

About N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide

N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide (PubChem CID 71883760) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide
PubChem CID71883760
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC NameN-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)N2CC3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H25N3OS/c1-12(23)20-16-2-4-17(5-3-16)21-19(24)22-11-15-7-13-6-14(8-15)10-18(22)9-13/h2-5,13-15,18H,6-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyLSIJWLBLSIZPIN-UHFFFAOYSA-N
XLogP3.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
(1R,8S)-N-(1H-pyrazol-4-yl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 94216463
(2R,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739264
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
N-[4-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 106671076
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271
N-phenylacetamide;2-phenyladamantane
CID 175533998
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 50937875
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
N-(4-acetamidophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23916671
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide?
The IUPAC name of N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide (CID 71883760) is N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)N2CC3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide?
The InChIKey is LSIJWLBLSIZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12(23)20-16-2-4-17(5-3-16)21-19(24)22-11-15-7-13-6-14(8-15)10-18(22)9-13/h2-5,13-15,18H,6-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide?
N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide has a molecular weight of 343.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbothioylamino)phenyl]acetamide is sourced from PubChem (CID 71883760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).