5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide

C12H18N2O2S3 — CID 106271290

IUPAC5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H18N2O2S3/c1-9-5-3-2-4-8-14(9)19(15,16)11-7-6-10(18-11)12(13)17/h6-7,9H,2-5,8H2,1H3,(H2,13,17)
InChIKeyIGZFHKLOZITTBW-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.34
Rot. Bonds3

About 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide

5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide (PubChem CID 106271290) has the molecular formula C12H18N2O2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide.

Molecular Properties

Compound Name5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
PubChem CID106271290
Molecular FormulaC12H18N2O2S3
Molecular Weight318.49 g/mol
Exact Mass318.05
IUPAC Name5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H18N2O2S3/c1-9-5-3-2-4-8-14(9)19(15,16)11-7-6-10(18-11)12(13)17/h6-7,9H,2-5,8H2,1H3,(H2,13,17)
InChIKeyIGZFHKLOZITTBW-UHFFFAOYSA-N
XLogP2.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.34
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

5-(2-methylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270508
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
5-(2-ethylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270510
2-[5-(2-methylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 54882469
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625
N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 106271713
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 102725638
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106270897
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61028177

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide?
The IUPAC name of 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide (CID 106271290) is 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide.
What is the SMILES notation for 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide?
The canonical SMILES for 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide is CC1CCCCCN1S(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide?
The InChIKey is IGZFHKLOZITTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S3/c1-9-5-3-2-4-8-14(9)19(15,16)11-7-6-10(18-11)12(13)17/h6-7,9H,2-5,8H2,1H3,(H2,13,17).
What are the key properties of 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide?
5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide has a molecular weight of 318.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide is sourced from PubChem (CID 106271290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).