5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid

C10H8N2O2S2 — CID 169360015

IUPAC5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
SMILESNC(=S)Nc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H8N2O2S2/c11-10(15)12-6-1-2-7-5(3-6)4-8(16-7)9(13)14/h1-4H,(H,13,14)(H3,11,12,15)
InChIKeyQDOZKNIFFAVGDA-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.26
Rot. Bonds2

About 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid

5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid (PubChem CID 169360015) has the molecular formula C10H8N2O2S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
PubChem CID169360015
Molecular FormulaC10H8N2O2S2
Molecular Weight252.32 g/mol
Exact Mass252.00
IUPAC Name5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
SMILESNC(=S)Nc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H8N2O2S2/c11-10(15)12-6-1-2-7-5(3-6)4-8(16-7)9(13)14/h1-4H,(H,13,14)(H3,11,12,15)
InChIKeyQDOZKNIFFAVGDA-UHFFFAOYSA-N
XLogP2.26
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 119223152
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylic acid
CID 146088464
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460914
5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460866
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835

Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid (CID 169360015) is 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid is NC(=S)Nc1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid?
The InChIKey is QDOZKNIFFAVGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2/c11-10(15)12-6-1-2-7-5(3-6)4-8(16-7)9(13)14/h1-4H,(H,13,14)(H3,11,12,15).
What are the key properties of 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid?
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169360015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).