N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide

C20H21ClN2OS2 — CID 2940006

IUPACN-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H21ClN2OS2/c21-16-14-3-1-2-4-15(14)26-17(16)18(24)22-19(25)23-20-8-11-5-12(9-20)7-13(6-11)10-20/h1-4,11-13H,5-10H2,(H2,22,23,24,25)
InChIKeyWFDSBFYBWADRAD-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.13
Rot. Bonds2

About N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide

N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 2940006) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID2940006
Molecular FormulaC20H21ClN2OS2
Molecular Weight404.99 g/mol
Exact Mass404.08
IUPAC NameN-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H21ClN2OS2/c21-16-14-3-1-2-4-15(14)26-17(16)18(24)22-19(25)23-20-8-11-5-12(9-20)7-13(6-11)10-20/h1-4,11-13H,5-10H2,(H2,22,23,24,25)
InChIKeyWFDSBFYBWADRAD-UHFFFAOYSA-N
XLogP5.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.13
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

3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3917382
N-(1-adamantyl)-1-benzothiophene-2-carboxamide
CID 3366638
N-((3s,5s,7s)-adamantan-1-yl)-3-chlorobenzo[b]thiophene-2-carboxamide
CID 4316342
N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 3603232
3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 821964
N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 894155
N-1-adamantyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 2886150
N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
CID 5060042
1-[(3-Chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide
CID 23904003
N-(benzylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4475033
3-chloro-N-(cyclohexylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 4475049
3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 4659056

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide (CID 2940006) is N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is WFDSBFYBWADRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c21-16-14-3-1-2-4-15(14)26-17(16)18(24)22-19(25)23-20-8-11-5-12(9-20)7-13(6-11)10-20/h1-4,11-13H,5-10H2,(H2,22,23,24,25).
What are the key properties of N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 404.99 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2940006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).