2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide

C22H27N3OS2 — CID 2946334

IUPAC2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
SMILESN#Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C22H27N3OS2/c23-12-17-16-3-1-2-4-18(16)28-20(17)25-21(27)24-19(26)11-22-8-13-5-14(9-22)7-15(6-13)10-22/h13-15H,1-11H2,(H2,24,25,26,27)
InChIKeyQCMRUMDVKILMCW-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.92
Rot. Bonds3

About 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide

2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide (PubChem CID 2946334) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
PubChem CID2946334
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
SMILESN#Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C22H27N3OS2/c23-12-17-16-3-1-2-4-18(16)28-20(17)25-21(27)24-19(26)11-22-8-13-5-14(9-22)7-15(6-13)10-22/h13-15H,1-11H2,(H2,24,25,26,27)
InChIKeyQCMRUMDVKILMCW-UHFFFAOYSA-N
XLogP4.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 41061198
methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3642413
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
CID 3459845
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]morpholine-4-carboxamide
CID 23882386
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98288239
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide (CID 2946334) is 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide is N#Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide?
The InChIKey is QCMRUMDVKILMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c23-12-17-16-3-1-2-4-18(16)28-20(17)25-21(27)24-19(26)11-22-8-13-5-14(9-22)7-15(6-13)10-22/h13-15H,1-11H2,(H2,24,25,26,27).
What are the key properties of 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide?
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide has a molecular weight of 413.61 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide is sourced from PubChem (CID 2946334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).