N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C19H21F2N3O2S — CID 3580341

IUPACN-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H21F2N3O2S/c1-25-17-5-3-2-4-16(17)23-10-12-24(13-11-23)19(27)22-14-6-8-15(9-7-14)26-18(20)21/h2-9,18H,10-13H2,1H3,(H,22,27)
InChIKeyWYQIHUPIIFFBOF-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.82
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3580341) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID3580341
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H21F2N3O2S/c1-25-17-5-3-2-4-16(17)23-10-12-24(13-11-23)19(27)22-14-6-8-15(9-7-14)26-18(20)21/h2-9,18H,10-13H2,1H3,(H,22,27)
InChIKeyWYQIHUPIIFFBOF-UHFFFAOYSA-N
XLogP3.82
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218517
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109029490
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 3709597
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 3580341) is N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WYQIHUPIIFFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-25-17-5-3-2-4-16(17)23-10-12-24(13-11-23)19(27)22-14-6-8-15(9-7-14)26-18(20)21/h2-9,18H,10-13H2,1H3,(H,22,27).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 393.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3580341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).