5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide

C12H19N3O3S3 — CID 106272011

IUPAC5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCN(CCO)CC2)s1
InChIInChI=1S/C12H19N3O3S3/c13-12(19)10-2-3-11(20-10)21(17,18)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2,(H2,13,19)
InChIKeyMUCMZYNTEXWTKN-UHFFFAOYSA-N
MW349.50 g/mol
LogP0.07
Rot. Bonds5

About 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide

5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide (PubChem CID 106272011) has the molecular formula C12H19N3O3S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide
PubChem CID106272011
Molecular FormulaC12H19N3O3S3
Molecular Weight349.50 g/mol
Exact Mass349.06
IUPAC Name5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCN(CCO)CC2)s1
InChIInChI=1S/C12H19N3O3S3/c13-12(19)10-2-3-11(20-10)21(17,18)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2,(H2,13,19)
InChIKeyMUCMZYNTEXWTKN-UHFFFAOYSA-N
XLogP0.07
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
2-[4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107216901
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
CID 43592174
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide
CID 106271349
N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 106271713
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
CID 119135118
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
5-(2-methylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270508

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide (CID 106272011) is 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCN(CCO)CC2)s1.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide?
The InChIKey is MUCMZYNTEXWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S3/c13-12(19)10-2-3-11(20-10)21(17,18)15-5-1-4-14(6-7-15)8-9-16/h2-3,16H,1,4-9H2,(H2,13,19).
What are the key properties of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide?
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide has a molecular weight of 349.50 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106272011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).