3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide

C13H9Cl2N3OS3 — CID 5025451

IUPAC3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC1=NCCS1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H9Cl2N3OS3/c14-6-1-2-7-8(5-6)22-10(9(7)15)11(19)17-12(20)18-13-16-3-4-21-13/h1-2,5H,3-4H2,(H2,16,17,18,19,20)
InChIKeyXVBCVNGWUCNYPU-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.92
Rot. Bonds1

About 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide (PubChem CID 5025451) has the molecular formula C13H9Cl2N3OS3 and a molecular weight of 390.34 g/mol. Its IUPAC name is 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
PubChem CID5025451
Molecular FormulaC13H9Cl2N3OS3
Molecular Weight390.34 g/mol
Exact Mass388.93
IUPAC Name3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC1=NCCS1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H9Cl2N3OS3/c14-6-1-2-7-8(5-6)22-10(9(7)15)11(19)17-12(20)18-13-16-3-4-21-13/h1-2,5H,3-4H2,(H2,16,17,18,19,20)
InChIKeyXVBCVNGWUCNYPU-UHFFFAOYSA-N
XLogP3.92
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.92
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-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3902545
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2405925
3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4032854
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17317044
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide (CID 5025451) is 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide is O=C(NC(=S)NC1=NCCS1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XVBCVNGWUCNYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS3/c14-6-1-2-7-8(5-6)22-10(9(7)15)11(19)17-12(20)18-13-16-3-4-21-13/h1-2,5H,3-4H2,(H2,16,17,18,19,20).
What are the key properties of 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide has a molecular weight of 390.34 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).