N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C14H17F3N4S — CID 7995900

IUPACN-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(N2CCN(C(=S)NC3CC3)CC2)nc1
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)10-1-4-12(18-9-10)20-5-7-21(8-6-20)13(22)19-11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,22)
InChIKeySDAWRCMUASRCQW-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.26
Rot. Bonds2

About N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 7995900) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID7995900
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC NameN-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(N2CCN(C(=S)NC3CC3)CC2)nc1
InChIInChI=1S/C14H17F3N4S/c15-14(16,17)10-1-4-12(18-9-10)20-5-7-21(8-6-20)13(22)19-11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,22)
InChIKeySDAWRCMUASRCQW-UHFFFAOYSA-N
XLogP2.26
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.26
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 N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 7995900) is N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is FC(F)(F)c1ccc(N2CCN(C(=S)NC3CC3)CC2)nc1.
What is the InChIKey of N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is SDAWRCMUASRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4S/c15-14(16,17)10-1-4-12(18-9-10)20-5-7-21(8-6-20)13(22)19-11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H,19,22).
What are the key properties of N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 330.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 7995900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).