(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide

C19H21F2N3OS — CID 8600373

IUPAC(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H21F2N3OS/c1-23-11-12-24(17(13-23)14-5-3-2-4-6-14)19(26)22-15-7-9-16(10-8-15)25-18(20)21/h2-10,17-18H,11-13H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyUGJLYRXYOWSHIO-QGZVFWFLSA-N
MW377.46 g/mol
LogP3.97
Rot. Bonds4

About (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide

(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide (PubChem CID 8600373) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide
PubChem CID8600373
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC Name(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H21F2N3OS/c1-23-11-12-24(17(13-23)14-5-3-2-4-6-14)19(26)22-15-7-9-16(10-8-15)25-18(20)21/h2-10,17-18H,11-13H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyUGJLYRXYOWSHIO-QGZVFWFLSA-N
XLogP3.97
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.97
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 (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide (CID 8600373) is (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide?
The InChIKey is UGJLYRXYOWSHIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21F2N3OS/c1-23-11-12-24(17(13-23)14-5-3-2-4-6-14)19(26)22-15-7-9-16(10-8-15)25-18(20)21/h2-10,17-18H,11-13H2,1H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide?
(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide has a molecular weight of 377.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 8600373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).