N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C19H22BrN3OS — CID 127098637

IUPACN-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C19H22BrN3OS/c1-24-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(25)21-14-15-5-4-6-16(20)13-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)
InChIKeyLBRVXNMEZRGIJU-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.65
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 127098637) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID127098637
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC NameN-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C19H22BrN3OS/c1-24-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(25)21-14-15-5-4-6-16(20)13-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)
InChIKeyLBRVXNMEZRGIJU-UHFFFAOYSA-N
XLogP3.65
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.65
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-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133404
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 127098637) is N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)NCc2cccc(Br)c2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is LBRVXNMEZRGIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-24-18-8-3-2-7-17(18)22-9-11-23(12-10-22)19(25)21-14-15-5-4-6-16(20)13-15/h2-8,13H,9-12,14H2,1H3,(H,21,25).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 420.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 127098637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).