4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide

C19H21ClF3N5S — CID 2741662

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H21ClF3N5S/c1-26(2)15-5-3-14(4-6-15)25-18(29)28-9-7-27(8-10-28)17-16(20)11-13(12-24-17)19(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)
InChIKeyWBVMMPGJAPZFDD-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.34
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide (PubChem CID 2741662) has the molecular formula C19H21ClF3N5S and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide
PubChem CID2741662
Molecular FormulaC19H21ClF3N5S
Molecular Weight443.93 g/mol
Exact Mass443.12
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H21ClF3N5S/c1-26(2)15-5-3-14(4-6-15)25-18(29)28-9-7-27(8-10-28)17-16(20)11-13(12-24-17)19(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)
InChIKeyWBVMMPGJAPZFDD-UHFFFAOYSA-N
XLogP4.34
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide (CID 2741662) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide is CN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide?
The InChIKey is WBVMMPGJAPZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5S/c1-26(2)15-5-3-14(4-6-15)25-18(29)28-9-7-27(8-10-28)17-16(20)11-13(12-24-17)19(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H,25,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide has a molecular weight of 443.93 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(dimethylamino)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2741662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).