2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

C14H18F3N3S — CID 81269941

IUPAC2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESCc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C(N)=S
InChIInChI=1S/C14H18F3N3S/c1-10-8-11(2-3-12(10)13(18)21)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21)
InChIKeyDULLXJRMGALPNQ-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.31
Rot. Bonds3

About 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 81269941) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID81269941
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESCc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C(N)=S
InChIInChI=1S/C14H18F3N3S/c1-10-8-11(2-3-12(10)13(18)21)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21)
InChIKeyDULLXJRMGALPNQ-UHFFFAOYSA-N
XLogP2.31
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.31
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 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (CID 81269941) is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is Cc1cc(N2CCN(CC(F)(F)F)CC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is DULLXJRMGALPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-10-8-11(2-3-12(10)13(18)21)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9H2,1H3,(H2,18,21).
What are the key properties of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 317.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 81269941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).