4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C19H18F3N5S2 — CID 2808514

IUPAC4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c12
InChIInChI=1S/C19H18F3N5S2/c1-12-10-29-17-15(12)16(23-11-24-17)26-6-8-27(9-7-26)18(28)25-14-4-2-13(3-5-14)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,25,28)
InChIKeyOVNIMORJXCMHKU-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.54
Rot. Bonds2

About 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2808514) has the molecular formula C19H18F3N5S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2808514
Molecular FormulaC19H18F3N5S2
Molecular Weight437.52 g/mol
Exact Mass437.10
IUPAC Name4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c12
InChIInChI=1S/C19H18F3N5S2/c1-12-10-29-17-15(12)16(23-11-24-17)26-6-8-27(9-7-26)18(28)25-14-4-2-13(3-5-14)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,25,28)
InChIKeyOVNIMORJXCMHKU-UHFFFAOYSA-N
XLogP4.54
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2808514) is 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c12.
What is the InChIKey of 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is OVNIMORJXCMHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5S2/c1-12-10-29-17-15(12)16(23-11-24-17)26-6-8-27(9-7-26)18(28)25-14-4-2-13(3-5-14)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,25,28).
What are the key properties of 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 437.52 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2808514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).