4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide

C15H24N3S+ — CID 7130343

IUPAC4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
SMILESCC[NH+]1CCN(C(=S)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-3-17-9-11-18(12-10-17)15(19)16-13(2)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,16,19)/p+1/t13-/m1/s1
InChIKeyBLBKFRTWFWPMQO-CYBMUJFWSA-O
MW278.44 g/mol
LogP0.84
Rot. Bonds3

About 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide

4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7130343) has the molecular formula C15H24N3S+ and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
PubChem CID7130343
Molecular FormulaC15H24N3S+
Molecular Weight278.44 g/mol
Exact Mass278.17
IUPAC Name4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
SMILESCC[NH+]1CCN(C(=S)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-3-17-9-11-18(12-10-17)15(19)16-13(2)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,16,19)/p+1/t13-/m1/s1
InChIKeyBLBKFRTWFWPMQO-CYBMUJFWSA-O
XLogP0.84
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 ≤ 50.84
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

N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
CID 7130336
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 17374587
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249
4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide
CID 7285000
N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide
CID 95571301
[(1R)-1-phenylethyl]thiourea
CID 696701

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide (CID 7130343) is 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide is CC[NH+]1CCN(C(=S)N[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is BLBKFRTWFWPMQO-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H23N3S/c1-3-17-9-11-18(12-10-17)15(19)16-13(2)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,16,19)/p+1/t13-/m1/s1.
What are the key properties of 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide?
4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 278.44 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7130343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).