4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide

C16H23Cl2N3OS — CID 4770339

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H23Cl2N3OS/c1-22-10-2-5-19-16(23)21-8-6-20(7-9-21)12-13-3-4-14(17)15(18)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,19,23)
InChIKeyPTQOLGNKDLNYFT-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.02
Rot. Bonds6

About 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide

4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 4770339) has the molecular formula C16H23Cl2N3OS and a molecular weight of 376.35 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID4770339
Molecular FormulaC16H23Cl2N3OS
Molecular Weight376.35 g/mol
Exact Mass375.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H23Cl2N3OS/c1-22-10-2-5-19-16(23)21-8-6-20(7-9-21)12-13-3-4-14(17)15(18)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,19,23)
InChIKeyPTQOLGNKDLNYFT-UHFFFAOYSA-N
XLogP3.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 4770339) is 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is PTQOLGNKDLNYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3OS/c1-22-10-2-5-19-16(23)21-8-6-20(7-9-21)12-13-3-4-14(17)15(18)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,19,23).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 376.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4770339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).