3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide

C12H25N3O2S2 — CID 54998098

IUPAC3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC1CCCN(S(=O)(=O)N(CCC(N)=S)C(C)C)C1
InChIInChI=1S/C12H25N3O2S2/c1-10(2)15(8-6-12(13)18)19(16,17)14-7-4-5-11(3)9-14/h10-11H,4-9H2,1-3H3,(H2,13,18)
InChIKeyBMJDBLNARAJEDO-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.35
Rot. Bonds6

About 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide

3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide (PubChem CID 54998098) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide
PubChem CID54998098
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC1CCCN(S(=O)(=O)N(CCC(N)=S)C(C)C)C1
InChIInChI=1S/C12H25N3O2S2/c1-10(2)15(8-6-12(13)18)19(16,17)14-7-4-5-11(3)9-14/h10-11H,4-9H2,1-3H3,(H2,13,18)
InChIKeyBMJDBLNARAJEDO-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide (CID 54998098) is 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide is CC1CCCN(S(=O)(=O)N(CCC(N)=S)C(C)C)C1.
What is the InChIKey of 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide?
The InChIKey is BMJDBLNARAJEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-10(2)15(8-6-12(13)18)19(16,17)14-7-4-5-11(3)9-14/h10-11H,4-9H2,1-3H3,(H2,13,18).
What are the key properties of 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide?
3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide has a molecular weight of 307.49 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54998098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).