5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide

C13H21N3O2S3 — CID 106270897

IUPAC5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(C(N)=S)s2)CC1
InChIInChI=1S/C13H21N3O2S3/c1-2-16-7-5-10(6-8-16)9-15-21(17,18)12-4-3-11(20-12)13(14)19/h3-4,10,15H,2,5-9H2,1H3,(H2,14,19)
InChIKeyKVKXFNWOLWIAEE-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.39
Rot. Bonds6

About 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide

5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide (PubChem CID 106270897) has the molecular formula C13H21N3O2S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide
PubChem CID106270897
Molecular FormulaC13H21N3O2S3
Molecular Weight347.53 g/mol
Exact Mass347.08
IUPAC Name5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(C(N)=S)s2)CC1
InChIInChI=1S/C13H21N3O2S3/c1-2-16-7-5-10(6-8-16)9-15-21(17,18)12-4-3-11(20-12)13(14)19/h3-4,10,15H,2,5-9H2,1H3,(H2,14,19)
InChIKeyKVKXFNWOLWIAEE-UHFFFAOYSA-N
XLogP1.39
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.39
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

5-[(3-methylcyclopentyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106272019
5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
5-[(1-propylcyclopropyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106272096
ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 106270997
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 114166602
5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166719
5-(2-ethylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270510
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196
3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]-N-cyclopropylpropanamide
CID 106271482
ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
CID 106271350
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide (CID 106270897) is 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide is CCN1CCC(CNS(=O)(=O)c2ccc(C(N)=S)s2)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide?
The InChIKey is KVKXFNWOLWIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S3/c1-2-16-7-5-10(6-8-16)9-15-21(17,18)12-4-3-11(20-12)13(14)19/h3-4,10,15H,2,5-9H2,1H3,(H2,14,19).
What are the key properties of 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide?
5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide has a molecular weight of 347.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106270897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).