4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C16H22ClN3OS — CID 19654469

IUPAC4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3OS/c17-13-3-5-14(6-4-13)19-7-9-20(10-8-19)16(22)18-12-15-2-1-11-21-15/h3-6,15H,1-2,7-12H2,(H,18,22)
InChIKeyORLACXMJVJMUSZ-UHFFFAOYSA-N
MW339.89 g/mol
LogP2.52
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19654469) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID19654469
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3OS/c17-13-3-5-14(6-4-13)19-7-9-20(10-8-19)16(22)18-12-15-2-1-11-21-15/h3-6,15H,1-2,7-12H2,(H,18,22)
InChIKeyORLACXMJVJMUSZ-UHFFFAOYSA-N
XLogP2.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 52.52
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-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119843545
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 2795731
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92987604

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 19654469) is 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is ORLACXMJVJMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c17-13-3-5-14(6-4-13)19-7-9-20(10-8-19)16(22)18-12-15-2-1-11-21-15/h3-6,15H,1-2,7-12H2,(H,18,22).
What are the key properties of 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 339.89 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).