4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C17H24ClN3OS — CID 19655033

IUPAC4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C17H24ClN3OS/c1-13-4-5-14(18)11-16(13)20-6-8-21(9-7-20)17(23)19-12-15-3-2-10-22-15/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,19,23)
InChIKeyOMLYAPJFONDERB-UHFFFAOYSA-N
MW353.92 g/mol
LogP2.82
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19655033) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID19655033
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C17H24ClN3OS/c1-13-4-5-14(18)11-16(13)20-6-8-21(9-7-20)17(23)19-12-15-3-2-10-22-15/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,19,23)
InChIKeyOMLYAPJFONDERB-UHFFFAOYSA-N
XLogP2.82
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 52.82
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-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 2795731
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 8660266
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 19655033) is 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is Cc1ccc(Cl)cc1N1CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is OMLYAPJFONDERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c1-13-4-5-14(18)11-16(13)20-6-8-21(9-7-20)17(23)19-12-15-3-2-10-22-15/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,19,23).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 353.92 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).