methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate

C20H14N2O2S3 — CID 51033233

IUPACmethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H14N2O2S3/c1-25-20(21-18(23)16-10-12-6-2-4-8-14(12)26-16)22-19(24)17-11-13-7-3-5-9-15(13)27-17/h2-11H,1H3,(H,21,22,23,24)
InChIKeyFWORXYBNBOMWJJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.41
Rot. Bonds2

About methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate

methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate (PubChem CID 51033233) has the molecular formula C20H14N2O2S3 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate
PubChem CID51033233
Molecular FormulaC20H14N2O2S3
Molecular Weight410.55 g/mol
Exact Mass410.02
IUPAC Namemethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H14N2O2S3/c1-25-20(21-18(23)16-10-12-6-2-4-8-14(12)26-16)22-19(24)17-11-13-7-3-5-9-15(13)27-17/h2-11H,1H3,(H,21,22,23,24)
InChIKeyFWORXYBNBOMWJJ-UHFFFAOYSA-N
XLogP5.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
CID 51033234
N-(4,5-dihydro-1,3-thiazol-2-yl)-1-benzothiophene-3-carboxamide
CID 1245402
benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
CID 51033235
benzyl N,N'-bis(thiophene-2-carbonyl)carbamimidoselenoate
CID 51032937
4-methyl-N-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzamide
CID 135950146
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 16383650
3-chloro-N-(5,6-dimethyl-4-oxo-4H-thieno[2,3-d][1,3]thiazin-2-yl)benzo[b]thiophene-2-carboxamide
CID 1186831
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 16347041
N-(diaminomethylidene)-4-(2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 11545926
N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
CID 11558719
N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide
CID 11581912
2-(Dimethylamino)-[1]benzothiolo[2,3-e][1,3]thiazin-4-one
CID 13117753

Frequently Asked Questions

What is the IUPAC name of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate?
The IUPAC name of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate (CID 51033233) is methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate.
What is the SMILES notation for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate?
The canonical SMILES for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate is CS/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate?
The InChIKey is FWORXYBNBOMWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S3/c1-25-20(21-18(23)16-10-12-6-2-4-8-14(12)26-16)22-19(24)17-11-13-7-3-5-9-15(13)27-17/h2-11H,1H3,(H,21,22,23,24).
What are the key properties of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate?
methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate has a molecular weight of 410.55 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidothioate is sourced from PubChem (CID 51033233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).