4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C17H23Cl2N3OS — CID 19574555

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3OS/c18-15-4-3-13(10-16(15)19)12-21-5-7-22(8-6-21)17(24)20-11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,24)
InChIKeyHKYASELMXNYIKU-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.16
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19574555) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID19574555
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3OS/c18-15-4-3-13(10-16(15)19)12-21-5-7-22(8-6-21)17(24)20-11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,24)
InChIKeyHKYASELMXNYIKU-UHFFFAOYSA-N
XLogP3.16
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.16
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

4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 19574555) is 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is HKYASELMXNYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3OS/c18-15-4-3-13(10-16(15)19)12-21-5-7-22(8-6-21)17(24)20-11-14-2-1-9-23-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,24).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 388.36 g/mol, XLogP of 3.16, 4 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-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19574555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).