N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

C12H21F3N4OS — CID 62966474

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4OS/c1-17(3-2-10(16)21)11(20)8-18-4-6-19(7-5-18)9-12(13,14)15/h2-9H2,1H3,(H2,16,21)
InChIKeyAPGFBRGVAFAHJX-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.30
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (PubChem CID 62966474) has the molecular formula C12H21F3N4OS and a molecular weight of 326.39 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
PubChem CID62966474
Molecular FormulaC12H21F3N4OS
Molecular Weight326.39 g/mol
Exact Mass326.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4OS/c1-17(3-2-10(16)21)11(20)8-18-4-6-19(7-5-18)9-12(13,14)15/h2-9H2,1H3,(H2,16,21)
InChIKeyAPGFBRGVAFAHJX-UHFFFAOYSA-N
XLogP0.30
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (CID 62966474) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is CN(CCC(N)=S)C(=O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The InChIKey is APGFBRGVAFAHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4OS/c1-17(3-2-10(16)21)11(20)8-18-4-6-19(7-5-18)9-12(13,14)15/h2-9H2,1H3,(H2,16,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide has a molecular weight of 326.39 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 62966474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).