N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C19H22FN3OS — CID 55427013

IUPACN-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C19H22FN3OS/c1-14-7-8-15(13-16(14)20)21-19(25)23-11-9-22(10-12-23)17-5-3-4-6-18(17)24-2/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyHVUZTFQCCQHBFO-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.66
Rot. Bonds3

About N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 55427013) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID55427013
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C19H22FN3OS/c1-14-7-8-15(13-16(14)20)21-19(25)23-11-9-22(10-12-23)17-5-3-4-6-18(17)24-2/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyHVUZTFQCCQHBFO-UHFFFAOYSA-N
XLogP3.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.66
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

N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
CID 46251263
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 42992929
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 122174425
N-(3-bromo-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 78874638
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 55427013) is N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2ccc(C)c(F)c2)CC1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is HVUZTFQCCQHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-14-7-8-15(13-16(14)20)21-19(25)23-11-9-22(10-12-23)17-5-3-4-6-18(17)24-2/h3-8,13H,9-12H2,1-2H3,(H,21,25).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 359.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 55427013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).