N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide

C12H12ClF3N2S2 — CID 2741132

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide
SMILESFC(F)(F)c1ccc(NC(=S)N2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H12ClF3N2S2/c13-9-7-8(12(14,15)16)1-2-10(9)17-11(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H,17,19)
InChIKeyQXBZZPYDFIBWAM-UHFFFAOYSA-N
MW340.82 g/mol
LogP4.10
Rot. Bonds1

About N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide

N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide (PubChem CID 2741132) has the molecular formula C12H12ClF3N2S2 and a molecular weight of 340.82 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide
PubChem CID2741132
Molecular FormulaC12H12ClF3N2S2
Molecular Weight340.82 g/mol
Exact Mass340.01
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide
SMILESFC(F)(F)c1ccc(NC(=S)N2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H12ClF3N2S2/c13-9-7-8(12(14,15)16)1-2-10(9)17-11(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H,17,19)
InChIKeyQXBZZPYDFIBWAM-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide (CID 2741132) is N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide is FC(F)(F)c1ccc(NC(=S)N2CCSCC2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide?
The InChIKey is QXBZZPYDFIBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2S2/c13-9-7-8(12(14,15)16)1-2-10(9)17-11(19)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H,17,19).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide has a molecular weight of 340.82 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]thiomorpholine-4-carbothioamide is sourced from PubChem (CID 2741132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).