2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C11H19F3N4OS — CID 63341742

IUPAC2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C(N)=S)N1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4OS/c1-8(10(15)20)18-4-2-17(3-5-18)6-9(19)16-7-11(12,13)14/h8H,2-7H2,1H3,(H2,15,20)(H,16,19)
InChIKeyOXOGYZJGTFQLJP-UHFFFAOYSA-N
MW312.36 g/mol
LogP-0.04
Rot. Bonds5

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

2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 63341742) has the molecular formula C11H19F3N4OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID63341742
Molecular FormulaC11H19F3N4OS
Molecular Weight312.36 g/mol
Exact Mass312.12
IUPAC Name2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C(N)=S)N1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4OS/c1-8(10(15)20)18-4-2-17(3-5-18)6-9(19)16-7-11(12,13)14/h8H,2-7H2,1H3,(H2,15,20)(H,16,19)
InChIKeyOXOGYZJGTFQLJP-UHFFFAOYSA-N
XLogP-0.04
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(carbamothioylmethyl)(methyl)amino]-N-(propan-2-yl)acetamide
CID 7131202
(2R)-2-(dimethylamino)-3,3,3-trifluoro-1-piperazin-1-ylpropan-1-one
CID 90750706
2-(Dimethylamino)-3,3,3-trifluoro-1-piperazin-1-ylpropan-1-one
CID 90923181
1-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-2-one
CID 130430122
1-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-2-one
CID 130430159
(6R)-6-methyl-1-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-2-one
CID 130430312
N-propan-2-yl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 135186419
2-(4-methylpiperazin-1-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 140936848
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 30738649
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 30738653
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42918122
2-piperazin-1-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 43130674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 63341742) is 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C(N)=S)N1CCN(CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OXOGYZJGTFQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4OS/c1-8(10(15)20)18-4-2-17(3-5-18)6-9(19)16-7-11(12,13)14/h8H,2-7H2,1H3,(H2,15,20)(H,16,19).
What are the key properties of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 312.36 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 63341742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).