N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C18H19F2N3OS — CID 2204665

IUPACN-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2N3OS/c1-24-17-5-3-2-4-16(17)22-8-10-23(11-9-22)18(25)21-15-7-6-13(19)12-14(15)20/h2-7,12H,8-11H2,1H3,(H,21,25)
InChIKeyIYLBBLFVHDDRJY-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.49
Rot. Bonds3

About N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2204665) has the molecular formula C18H19F2N3OS and a molecular weight of 363.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID2204665
Molecular FormulaC18H19F2N3OS
Molecular Weight363.43 g/mol
Exact Mass363.12
IUPAC NameN-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2N3OS/c1-24-17-5-3-2-4-16(17)22-8-10-23(11-9-22)18(25)21-15-7-6-13(19)12-14(15)20/h2-7,12H,8-11H2,1H3,(H,21,25)
InChIKeyIYLBBLFVHDDRJY-UHFFFAOYSA-N
XLogP3.49
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112616

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 2204665) is N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is IYLBBLFVHDDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3OS/c1-24-17-5-3-2-4-16(17)22-8-10-23(11-9-22)18(25)21-15-7-6-13(19)12-14(15)20/h2-7,12H,8-11H2,1H3,(H,21,25).
What are the key properties of N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 363.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).