2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide

C12H25N3O3S2 — CID 63342038

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCOCCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3O3S2/c1-12(2,11(13)19)14-5-7-15(8-6-14)20(16,17)10-4-9-18-3/h4-10H2,1-3H3,(H2,13,19)
InChIKeyBDGYWWKCLPSACR-UHFFFAOYSA-N
MW323.48 g/mol
LogP0.04
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342038) has the molecular formula C12H25N3O3S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342038
Molecular FormulaC12H25N3O3S2
Molecular Weight323.48 g/mol
Exact Mass323.13
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCOCCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3O3S2/c1-12(2,11(13)19)14-5-7-15(8-6-14)20(16,17)10-4-9-18-3/h4-10H2,1-3H3,(H2,13,19)
InChIKeyBDGYWWKCLPSACR-UHFFFAOYSA-N
XLogP0.04
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide (CID 63342038) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide is COCCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is BDGYWWKCLPSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S2/c1-12(2,11(13)19)14-5-7-15(8-6-14)20(16,17)10-4-9-18-3/h4-10H2,1-3H3,(H2,13,19).
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 323.48 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).