2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide

C22H25N3OS — CID 2963804

IUPAC2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C22H25N3OS/c26-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)25-21(27)24-18-5-1-3-17-4-2-6-23-20(17)18/h1-6,14-16H,7-13H2,(H2,24,25,26,27)
InChIKeySRHACADHLWAQSH-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.65
Rot. Bonds3

About 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide

2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide (PubChem CID 2963804) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
PubChem CID2963804
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C22H25N3OS/c26-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)25-21(27)24-18-5-1-3-17-4-2-6-23-20(17)18/h1-6,14-16H,7-13H2,(H2,24,25,26,27)
InChIKeySRHACADHLWAQSH-UHFFFAOYSA-N
XLogP4.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.65
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-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
2-(1-adamantyl)-N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 3906947
2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
CID 2958999
2-(1-adamantyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 17113964
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487
2-iodo-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3653441
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
CID 23732072
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide (CID 2963804) is 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc2cccnc12.
What is the InChIKey of 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide?
The InChIKey is SRHACADHLWAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)25-21(27)24-18-5-1-3-17-4-2-6-23-20(17)18/h1-6,14-16H,7-13H2,(H2,24,25,26,27).
What are the key properties of 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide?
2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide has a molecular weight of 379.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide is sourced from PubChem (CID 2963804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).