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

C8H19N3O2S2 — CID 62093710

IUPAC3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C8H19N3O2S2/c1-6(2)11(4)15(12,13)10-7(3)5-8(9)14/h6-7,10H,5H2,1-4H3,(H2,9,14)
InChIKeyRJCSEWVVSMMKHU-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.23
Rot. Bonds6

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

3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide (PubChem CID 62093710) has the molecular formula C8H19N3O2S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide.

Molecular Properties

Compound Name3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide
PubChem CID62093710
Molecular FormulaC8H19N3O2S2
Molecular Weight253.39 g/mol
Exact Mass253.09
IUPAC Name3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C8H19N3O2S2/c1-6(2)11(4)15(12,13)10-7(3)5-8(9)14/h6-7,10H,5H2,1-4H3,(H2,9,14)
InChIKeyRJCSEWVVSMMKHU-UHFFFAOYSA-N
XLogP0.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.23
H-Bond Donors ≤ 52
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]amino]butanethioamide?
The IUPAC name of 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide (CID 62093710) is 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide.
What is the SMILES notation for 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide?
The canonical SMILES for 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide is CC(CC(N)=S)NS(=O)(=O)N(C)C(C)C.
What is the InChIKey of 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide?
The InChIKey is RJCSEWVVSMMKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S2/c1-6(2)11(4)15(12,13)10-7(3)5-8(9)14/h6-7,10H,5H2,1-4H3,(H2,9,14).
What are the key properties of 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide?
3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide has a molecular weight of 253.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-yl)sulfamoyl]amino]butanethioamide is sourced from PubChem (CID 62093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).