4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide

C15H24N3S+ — CID 7470249

IUPAC4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCC[NH+]1CCN(C(=S)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C15H23N3S/c1-3-17-8-10-18(11-9-17)15(19)16-12-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,16,19)/p+1
InChIKeyZJFLSWIRWPLIIY-UHFFFAOYSA-O
MW278.44 g/mol
LogP0.59
Rot. Bonds3

About 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide

4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7470249) has the molecular formula C15H24N3S+ and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID7470249
Molecular FormulaC15H24N3S+
Molecular Weight278.44 g/mol
Exact Mass278.17
IUPAC Name4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCC[NH+]1CCN(C(=S)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C15H23N3S/c1-3-17-8-10-18(11-9-17)15(19)16-12-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,16,19)/p+1
InChIKeyZJFLSWIRWPLIIY-UHFFFAOYSA-O
XLogP0.59
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2202688
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide (CID 7470249) is 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide is CC[NH+]1CCN(C(=S)NCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is ZJFLSWIRWPLIIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3S/c1-3-17-8-10-18(11-9-17)15(19)16-12-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,16,19)/p+1.
What are the key properties of 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide?
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 278.44 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7470249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).