3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide

C10H23N3O2S2 — CID 54997999

IUPAC3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide
SMILESCCN(CC)S(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H23N3O2S2/c1-5-12(6-2)17(14,15)13(9(3)4)8-7-10(11)16/h9H,5-8H2,1-4H3,(H2,11,16)
InChIKeyXXTZSROAWZZJHF-UHFFFAOYSA-N
MW281.45 g/mol
LogP0.96
Rot. Bonds8

About 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide

3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide (PubChem CID 54997999) has the molecular formula C10H23N3O2S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide
PubChem CID54997999
Molecular FormulaC10H23N3O2S2
Molecular Weight281.45 g/mol
Exact Mass281.12
IUPAC Name3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide
SMILESCCN(CC)S(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H23N3O2S2/c1-5-12(6-2)17(14,15)13(9(3)4)8-7-10(11)16/h9H,5-8H2,1-4H3,(H2,11,16)
InChIKeyXXTZSROAWZZJHF-UHFFFAOYSA-N
XLogP0.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide (CID 54997999) is 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide is CCN(CC)S(=O)(=O)N(CCC(N)=S)C(C)C.
What is the InChIKey of 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide?
The InChIKey is XXTZSROAWZZJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S2/c1-5-12(6-2)17(14,15)13(9(3)4)8-7-10(11)16/h9H,5-8H2,1-4H3,(H2,11,16).
What are the key properties of 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide?
3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide has a molecular weight of 281.45 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethylsulfamoyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 54997999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).