1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide

C11H16F3N3OS — CID 80588907

IUPAC1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C11H16F3N3OS/c12-11(13,14)7-16-3-5-17(6-4-16)9(18)10(1-2-10)8(15)19/h1-7H2,(H2,15,19)
InChIKeyITHAJDTZNWXYFM-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.76
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide

1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide (PubChem CID 80588907) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
PubChem CID80588907
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C11H16F3N3OS/c12-11(13,14)7-16-3-5-17(6-4-16)9(18)10(1-2-10)8(15)19/h1-7H2,(H2,15,19)
InChIKeyITHAJDTZNWXYFM-UHFFFAOYSA-N
XLogP0.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.76
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 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide?
The IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide (CID 80588907) is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide is NC(=S)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide?
The InChIKey is ITHAJDTZNWXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c12-11(13,14)7-16-3-5-17(6-4-16)9(18)10(1-2-10)8(15)19/h1-7H2,(H2,15,19).
What are the key properties of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide?
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide has a molecular weight of 295.33 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide is sourced from PubChem (CID 80588907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).