4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

C14H20ClN3OS — CID 8626829

IUPAC4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3OS/c1-19-11-6-16-14(20)18-9-7-17(8-10-18)13-5-3-2-4-12(13)15/h2-5H,6-11H2,1H3,(H,16,20)
InChIKeyGQCIEAGSAPSQBU-UHFFFAOYSA-N
MW313.85 g/mol
LogP1.98
Rot. Bonds4

About 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 8626829) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID8626829
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3OS/c1-19-11-6-16-14(20)18-9-7-17(8-10-18)13-5-3-2-4-12(13)15/h2-5H,6-11H2,1H3,(H,16,20)
InChIKeyGQCIEAGSAPSQBU-UHFFFAOYSA-N
XLogP1.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.98
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

N-(2-chlorophenyl)-2-[4-(2-methoxyethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9214697
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 8626833
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
CID 115616217
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850
4-(2-chlorophenyl)-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide
CID 111177618
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-(2-bromophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105123
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 8626829) is 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is GQCIEAGSAPSQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-19-11-6-16-14(20)18-9-7-17(8-10-18)13-5-3-2-4-12(13)15/h2-5H,6-11H2,1H3,(H,16,20).
What are the key properties of 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 313.85 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8626829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).