4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide

C15H22Cl2N3OS+ — CID 2170853

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3OS/c1-21-9-4-18-15(22)20-7-5-19(6-8-20)11-12-2-3-13(16)14(17)10-12/h2-3,10H,4-9,11H2,1H3,(H,18,22)/p+1
InChIKeyZZEUWBBDNMZIGM-UHFFFAOYSA-O
MW363.33 g/mol
LogP1.21
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide

4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 2170853) has the molecular formula C15H22Cl2N3OS+ and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID2170853
Molecular FormulaC15H22Cl2N3OS+
Molecular Weight363.33 g/mol
Exact Mass362.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H21Cl2N3OS/c1-21-9-4-18-15(22)20-7-5-19(6-8-20)11-12-2-3-13(16)14(17)10-12/h2-3,10H,4-9,11H2,1H3,(H,18,22)/p+1
InChIKeyZZEUWBBDNMZIGM-UHFFFAOYSA-O
XLogP1.21
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170941
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 3223569
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide (CID 2170853) is 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide is COCCNC(=S)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is ZZEUWBBDNMZIGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21Cl2N3OS/c1-21-9-4-18-15(22)20-7-5-19(6-8-20)11-12-2-3-13(16)14(17)10-12/h2-3,10H,4-9,11H2,1H3,(H,18,22)/p+1.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 363.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).