N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

C19H21ClFN3OS — CID 8561289

IUPACN-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClFN3OS/c1-25-16-5-2-14(3-6-16)13-23-8-10-24(11-9-23)19(26)22-15-4-7-18(21)17(20)12-15/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyFYLOEWGSBBMQMQ-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.00
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 8561289) has the molecular formula C19H21ClFN3OS and a molecular weight of 393.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID8561289
Molecular FormulaC19H21ClFN3OS
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClFN3OS/c1-25-16-5-2-14(3-6-16)13-23-8-10-24(11-9-23)19(26)22-15-4-7-18(21)17(20)12-15/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyFYLOEWGSBBMQMQ-UHFFFAOYSA-N
XLogP4.00
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.00
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-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide
CID 166182970
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 8561289) is N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is FYLOEWGSBBMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3OS/c1-25-16-5-2-14(3-6-16)13-23-8-10-24(11-9-23)19(26)22-15-4-7-18(21)17(20)12-15/h2-7,12H,8-11,13H2,1H3,(H,22,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 393.92 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8561289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).