4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide

C14H16ClF3N4S — CID 2741677

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4S/c1-2-3-19-13(23)22-6-4-21(5-7-22)12-11(15)8-10(9-20-12)14(16,17)18/h2,8-9H,1,3-7H2,(H,19,23)
InChIKeyCMFYJOVOYDSPRK-UHFFFAOYSA-N
MW364.82 g/mol
LogP2.94
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 2741677) has the molecular formula C14H16ClF3N4S and a molecular weight of 364.82 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID2741677
Molecular FormulaC14H16ClF3N4S
Molecular Weight364.82 g/mol
Exact Mass364.07
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4S/c1-2-3-19-13(23)22-6-4-21(5-7-22)12-11(15)8-10(9-20-12)14(16,17)18/h2,8-9H,1,3-7H2,(H,19,23)
InChIKeyCMFYJOVOYDSPRK-UHFFFAOYSA-N
XLogP2.94
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 2741677) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is CMFYJOVOYDSPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4S/c1-2-3-19-13(23)22-6-4-21(5-7-22)12-11(15)8-10(9-20-12)14(16,17)18/h2,8-9H,1,3-7H2,(H,19,23).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 364.82 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 2741677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).