3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C20H16Cl3N3O2S2 — CID 4032854

IUPAC3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H16Cl3N3O2S2/c21-11-4-5-12-15(10-11)30-18(16(12)23)19(27)25-20(29)24-14-3-1-2-13(22)17(14)26-6-8-28-9-7-26/h1-5,10H,6-9H2,(H2,24,25,27,29)
InChIKeyCARNNEINTJDXOF-UHFFFAOYSA-N
MW500.86 g/mol
LogP5.82
Rot. Bonds3

About 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4032854) has the molecular formula C20H16Cl3N3O2S2 and a molecular weight of 500.86 g/mol. Its IUPAC name is 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4032854
Molecular FormulaC20H16Cl3N3O2S2
Molecular Weight500.86 g/mol
Exact Mass498.97
IUPAC Name3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H16Cl3N3O2S2/c21-11-4-5-12-15(10-11)30-18(16(12)23)19(27)25-20(29)24-14-3-1-2-13(22)17(14)26-6-8-28-9-7-26/h1-5,10H,6-9H2,(H2,24,25,27,29)
InChIKeyCARNNEINTJDXOF-UHFFFAOYSA-N
XLogP5.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092359
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4032854) is 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CARNNEINTJDXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2S2/c21-11-4-5-12-15(10-11)30-18(16(12)23)19(27)25-20(29)24-14-3-1-2-13(22)17(14)26-6-8-28-9-7-26/h1-5,10H,6-9H2,(H2,24,25,27,29).
What are the key properties of 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 500.86 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4032854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).