N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide

C22H26N4O2S2 — CID 4203560

IUPACN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C22H26N4O2S2/c1-12(27)23-16-2-3-17-18(7-16)30-21(24-17)26-20(29)25-19(28)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,23,27)(H2,24,25,26,28,29)
InChIKeyIXYONXRQYAYALW-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.67
Rot. Bonds4

About N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide

N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide (PubChem CID 4203560) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
PubChem CID4203560
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C22H26N4O2S2/c1-12(27)23-16-2-3-17-18(7-16)30-21(24-17)26-20(29)25-19(28)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,23,27)(H2,24,25,26,28,29)
InChIKeyIXYONXRQYAYALW-UHFFFAOYSA-N
XLogP4.67
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(1-adamantyl)acetamide
CID 3981360
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyclohexylacetamide
CID 46290973
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-[(4-methylcyclohexyl)sulfamoyl]acetamide
CID 56540115
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide?
The IUPAC name of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide (CID 4203560) is N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide is CC(=O)Nc1ccc2nc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)sc2c1.
What is the InChIKey of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide?
The InChIKey is IXYONXRQYAYALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-12(27)23-16-2-3-17-18(7-16)30-21(24-17)26-20(29)25-19(28)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,23,27)(H2,24,25,26,28,29).
What are the key properties of N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide?
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide has a molecular weight of 442.61 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-(1-adamantyl)acetamide is sourced from PubChem (CID 4203560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).