3,5-dimethoxy-1-benzothiophene-2-carbothioamide

C11H11NO2S2 — CID 139771246

IUPAC3,5-dimethoxy-1-benzothiophene-2-carbothioamide
SMILESCOc1ccc2sc(C(N)=S)c(OC)c2c1
InChIInChI=1S/C11H11NO2S2/c1-13-6-3-4-8-7(5-6)9(14-2)10(16-8)11(12)15/h3-5H,1-2H3,(H2,12,15)
InChIKeyWDTMRKOGHULPGI-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.55
Rot. Bonds3

About 3,5-dimethoxy-1-benzothiophene-2-carbothioamide

3,5-dimethoxy-1-benzothiophene-2-carbothioamide (PubChem CID 139771246) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3,5-dimethoxy-1-benzothiophene-2-carbothioamide.

Molecular Properties

Compound Name3,5-dimethoxy-1-benzothiophene-2-carbothioamide
PubChem CID139771246
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name3,5-dimethoxy-1-benzothiophene-2-carbothioamide
SMILESCOc1ccc2sc(C(N)=S)c(OC)c2c1
InChIInChI=1S/C11H11NO2S2/c1-13-6-3-4-8-7(5-6)9(14-2)10(16-8)11(12)15/h3-5H,1-2H3,(H2,12,15)
InChIKeyWDTMRKOGHULPGI-UHFFFAOYSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-1-benzothiophen-2-ol
CID 131098457
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
(2-amino-5-methoxy-1-benzothiophen-3-yl)methanol
CID 130855217
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
3-bromo-5-methoxy-2-methylsulfanyl-1-benzothiophene
CID 131146119
3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
3-amino-5-methoxy-1-benzothiophene-2-carbonitrile
CID 83819711
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
N-[2-(cyclohexylamino)ethyl]-3,5-dimethoxy-1-benzothiophene-2-carboxamide
CID 19008807
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 100635966

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-1-benzothiophene-2-carbothioamide?
The IUPAC name of 3,5-dimethoxy-1-benzothiophene-2-carbothioamide (CID 139771246) is 3,5-dimethoxy-1-benzothiophene-2-carbothioamide.
What is the SMILES notation for 3,5-dimethoxy-1-benzothiophene-2-carbothioamide?
The canonical SMILES for 3,5-dimethoxy-1-benzothiophene-2-carbothioamide is COc1ccc2sc(C(N)=S)c(OC)c2c1.
What is the InChIKey of 3,5-dimethoxy-1-benzothiophene-2-carbothioamide?
The InChIKey is WDTMRKOGHULPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-13-6-3-4-8-7(5-6)9(14-2)10(16-8)11(12)15/h3-5H,1-2H3,(H2,12,15).
What are the key properties of 3,5-dimethoxy-1-benzothiophene-2-carbothioamide?
3,5-dimethoxy-1-benzothiophene-2-carbothioamide has a molecular weight of 253.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-1-benzothiophene-2-carbothioamide is sourced from PubChem (CID 139771246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).