3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C21H19Cl2N3OS2 — CID 17109749

IUPAC3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H19Cl2N3OS2/c22-13-8-9-14-17(12-13)29-19(18(14)23)20(27)25-21(28)24-15-6-2-3-7-16(15)26-10-4-1-5-11-26/h2-3,6-9,12H,1,4-5,10-11H2,(H2,24,25,27,28)
InChIKeyFOALONNOYOVFIF-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.33
Rot. Bonds3

About 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17109749) has the molecular formula C21H19Cl2N3OS2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17109749
Molecular FormulaC21H19Cl2N3OS2
Molecular Weight464.44 g/mol
Exact Mass463.03
IUPAC Name3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H19Cl2N3OS2/c22-13-8-9-14-17(12-13)29-19(18(14)23)20(27)25-21(28)24-15-6-2-3-7-16(15)26-10-4-1-5-11-26/h2-3,6-9,12H,1,4-5,10-11H2,(H2,24,25,27,28)
InChIKeyFOALONNOYOVFIF-UHFFFAOYSA-N
XLogP6.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.33
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

3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4032854
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17109749) is 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FOALONNOYOVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS2/c22-13-8-9-14-17(12-13)29-19(18(14)23)20(27)25-21(28)24-15-6-2-3-7-16(15)26-10-4-1-5-11-26/h2-3,6-9,12H,1,4-5,10-11H2,(H2,24,25,27,28).
What are the key properties of 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17109749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).