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

C8H19N3O2S2 — CID 61453936

IUPAC3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide
SMILESCC(C)N(C)S(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C8H19N3O2S2/c1-7(2)11(4)15(12,13)10(3)6-5-8(9)14/h7H,5-6H2,1-4H3,(H2,9,14)
InChIKeyJPIBIGDRECBIED-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.18
Rot. Bonds6

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

3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide (PubChem CID 61453936) has the molecular formula C8H19N3O2S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide
PubChem CID61453936
Molecular FormulaC8H19N3O2S2
Molecular Weight253.39 g/mol
Exact Mass253.09
IUPAC Name3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide
SMILESCC(C)N(C)S(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C8H19N3O2S2/c1-7(2)11(4)15(12,13)10(3)6-5-8(9)14/h7H,5-6H2,1-4H3,(H2,9,14)
InChIKeyJPIBIGDRECBIED-UHFFFAOYSA-N
XLogP0.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.18
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-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide (CID 61453936) is 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide is CC(C)N(C)S(=O)(=O)N(C)CCC(N)=S.
What is the InChIKey of 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide?
The InChIKey is JPIBIGDRECBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S2/c1-7(2)11(4)15(12,13)10(3)6-5-8(9)14/h7H,5-6H2,1-4H3,(H2,9,14).
What are the key properties of 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide?
3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide has a molecular weight of 253.39 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide is sourced from PubChem (CID 61453936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).