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

C15H21Cl2N3OS — CID 2170839

IUPAC4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3OS/c1-21-10-2-5-18-15(22)20-8-6-19(7-9-20)12-3-4-13(16)14(17)11-12/h3-4,11H,2,5-10H2,1H3,(H,18,22)
InChIKeyIJPHYLWOEDOYJS-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.03
Rot. Bonds5

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

4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 2170839) has the molecular formula C15H21Cl2N3OS and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID2170839
Molecular FormulaC15H21Cl2N3OS
Molecular Weight362.33 g/mol
Exact Mass361.08
IUPAC Name4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3OS/c1-21-10-2-5-18-15(22)20-8-6-19(7-9-20)12-3-4-13(16)14(17)11-12/h3-4,11H,2,5-10H2,1H3,(H,18,22)
InChIKeyIJPHYLWOEDOYJS-UHFFFAOYSA-N
XLogP3.03
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.03
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-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
CID 134096599
4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 43076098
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105384
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 55353568
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 2170839) is 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is IJPHYLWOEDOYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3OS/c1-21-10-2-5-18-15(22)20-8-6-19(7-9-20)12-3-4-13(16)14(17)11-12/h3-4,11H,2,5-10H2,1H3,(H,18,22).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 362.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2170839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).