N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C22H24Cl2N2OS2 — CID 124550131

IUPACN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24Cl2N2OS2/c1-11(22-8-12-4-13(9-22)6-14(5-12)10-22)25-21(28)26-20(27)19-18(24)16-3-2-15(23)7-17(16)29-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,25,26,27,28)/t11-,12?,13?,14?,22?/m1/s1
InChIKeyBJILMTQJEXJNOH-IURGJNOSSA-N
MW467.49 g/mol
LogP6.42
Rot. Bonds3

About N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 124550131) has the molecular formula C22H24Cl2N2OS2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID124550131
Molecular FormulaC22H24Cl2N2OS2
Molecular Weight467.49 g/mol
Exact Mass466.07
IUPAC NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24Cl2N2OS2/c1-11(22-8-12-4-13(9-22)6-14(5-12)10-22)25-21(28)26-20(27)19-18(24)16-3-2-15(23)7-17(16)29-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,25,26,27,28)/t11-,12?,13?,14?,22?/m1/s1
InChIKeyBJILMTQJEXJNOH-IURGJNOSSA-N
XLogP6.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 124550131) is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is C[C@@H](NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is BJILMTQJEXJNOH-IURGJNOSSA-N. The full InChI is InChI=1S/C22H24Cl2N2OS2/c1-11(22-8-12-4-13(9-22)6-14(5-12)10-22)25-21(28)26-20(27)19-18(24)16-3-2-15(23)7-17(16)29-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,25,26,27,28)/t11-,12?,13?,14?,22?/m1/s1.
What are the key properties of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124550131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).