3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide

C10H23N3O2S2 — CID 54998289

IUPAC3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide
SMILESCC(C)N(C)S(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H23N3O2S2/c1-8(2)12(5)17(14,15)13(9(3)4)7-6-10(11)16/h8-9H,6-7H2,1-5H3,(H2,11,16)
InChIKeyUNEOPVYTWKCANM-UHFFFAOYSA-N
MW281.45 g/mol
LogP0.96
Rot. Bonds7

About 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide

3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide (PubChem CID 54998289) has the molecular formula C10H23N3O2S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide
PubChem CID54998289
Molecular FormulaC10H23N3O2S2
Molecular Weight281.45 g/mol
Exact Mass281.12
IUPAC Name3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide
SMILESCC(C)N(C)S(=O)(=O)N(CCC(N)=S)C(C)C
InChIInChI=1S/C10H23N3O2S2/c1-8(2)12(5)17(14,15)13(9(3)4)7-6-10(11)16/h8-9H,6-7H2,1-5H3,(H2,11,16)
InChIKeyUNEOPVYTWKCANM-UHFFFAOYSA-N
XLogP0.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide (CID 54998289) is 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide is CC(C)N(C)S(=O)(=O)N(CCC(N)=S)C(C)C.
What is the InChIKey of 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide?
The InChIKey is UNEOPVYTWKCANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S2/c1-8(2)12(5)17(14,15)13(9(3)4)7-6-10(11)16/h8-9H,6-7H2,1-5H3,(H2,11,16).
What are the key properties of 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide?
3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide has a molecular weight of 281.45 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54998289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).