5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide

C13H23N3O2S3 — CID 106270991

IUPAC5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide
SMILESCC(C)N(C)CCCCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C13H23N3O2S3/c1-10(2)16(3)9-5-4-8-15-21(17,18)12-7-6-11(20-12)13(14)19/h6-7,10,15H,4-5,8-9H2,1-3H3,(H2,14,19)
InChIKeyXCCFEPMGANGQLL-UHFFFAOYSA-N
MW349.55 g/mol
LogP1.78
Rot. Bonds9

About 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide

5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide (PubChem CID 106270991) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide
PubChem CID106270991
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC Name5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide
SMILESCC(C)N(C)CCCCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C13H23N3O2S3/c1-10(2)16(3)9-5-4-8-15-21(17,18)12-7-6-11(20-12)13(14)19/h6-7,10,15H,4-5,8-9H2,1-3H3,(H2,14,19)
InChIKeyXCCFEPMGANGQLL-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-carbamothioylthiophen-2-yl)sulfonylamino]pentanamide
CID 106272188
ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
CID 106271350
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 114166602
ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 106270997
5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
5-[1-(dimethylamino)propan-2-ylsulfamoyl]thiophene-2-carbothioamide
CID 114166702
2-[2-[(5-carbamothioylthiophen-2-yl)sulfonylamino]ethoxy]acetamide
CID 106272189
5-(4-propan-2-yloxybutylsulfamoyl)thiophene-2-carboxylic acid
CID 106003735
5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166719
2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]-1,3-thiazole-5-sulfonamide
CID 106033856
5-[3-(dimethylamino)propyl-methylsulfamoyl]thiophene-2-carbothioamide
CID 106271240
5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 106055612

Frequently Asked Questions

What is the IUPAC name of 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide (CID 106270991) is 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide is CC(C)N(C)CCCCNS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide?
The InChIKey is XCCFEPMGANGQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-10(2)16(3)9-5-4-8-15-21(17,18)12-7-6-11(20-12)13(14)19/h6-7,10,15H,4-5,8-9H2,1-3H3,(H2,14,19).
What are the key properties of 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide?
5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide has a molecular weight of 349.55 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106270991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).