3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide

C12H25N3O2S2 — CID 54998097

IUPAC3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-11(2)15(10-7-12(13)18)19(16,17)14-8-5-3-4-6-9-14/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKLDDYPYNPFRJCO-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.49
Rot. Bonds6

About 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide

3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide (PubChem CID 54998097) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
PubChem CID54998097
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-11(2)15(10-7-12(13)18)19(16,17)14-8-5-3-4-6-9-14/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKLDDYPYNPFRJCO-UHFFFAOYSA-N
XLogP1.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.49
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-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide (CID 54998097) is 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The InChIKey is KLDDYPYNPFRJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-11(2)15(10-7-12(13)18)19(16,17)14-8-5-3-4-6-9-14/h11H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide has a molecular weight of 307.49 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 54998097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).