3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide

C12H23N3O2S2 — CID 54997380

IUPAC3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S2/c13-12(18)7-10-15(11-5-6-11)19(16,17)14-8-3-1-2-4-9-14/h11H,1-10H2,(H2,13,18)
InChIKeyCNNJPJCOFBJSHX-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.25
Rot. Bonds6

About 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide

3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide (PubChem CID 54997380) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide
PubChem CID54997380
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S2/c13-12(18)7-10-15(11-5-6-11)19(16,17)14-8-3-1-2-4-9-14/h11H,1-10H2,(H2,13,18)
InChIKeyCNNJPJCOFBJSHX-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.25
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(cyclopropyl)amino]propanethioamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide (CID 54997380) is 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide is NC(=S)CCN(C1CC1)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide?
The InChIKey is CNNJPJCOFBJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S2/c13-12(18)7-10-15(11-5-6-11)19(16,17)14-8-3-1-2-4-9-14/h11H,1-10H2,(H2,13,18).
What are the key properties of 3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide?
3-[azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide has a molecular weight of 305.47 g/mol, XLogP of 1.25, 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(cyclopropyl)amino]propanethioamide is sourced from PubChem (CID 54997380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).