N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide

C11H24N3S+ — CID 7130336

IUPACN-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
SMILESCC[C@H](C)NC(=S)N1CC[NH+](CC)CC1
InChIInChI=1S/C11H23N3S/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14/h10H,4-9H2,1-3H3,(H,12,15)/p+1/t10-/m0/s1
InChIKeyGUYGSWQUGVKSAM-JTQLQIEISA-O
MW230.40 g/mol
LogP-0.12
Rot. Bonds3

About N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide

N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide (PubChem CID 7130336) has the molecular formula C11H24N3S+ and a molecular weight of 230.40 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
PubChem CID7130336
Molecular FormulaC11H24N3S+
Molecular Weight230.40 g/mol
Exact Mass230.17
IUPAC NameN-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
SMILESCC[C@H](C)NC(=S)N1CC[NH+](CC)CC1
InChIInChI=1S/C11H23N3S/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14/h10H,4-9H2,1-3H3,(H,12,15)/p+1/t10-/m0/s1
InChIKeyGUYGSWQUGVKSAM-JTQLQIEISA-O
XLogP-0.12
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 5-0.12
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-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
N-butan-2-yl-4-ethylpiperazine-1-carbothioamide;oxalic acid
CID 171700101
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
1,3-di(butan-2-yl)thiourea
CID 5366322
N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291721
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide (CID 7130336) is N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide is CC[C@H](C)NC(=S)N1CC[NH+](CC)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide?
The InChIKey is GUYGSWQUGVKSAM-JTQLQIEISA-O. The full InChI is InChI=1S/C11H23N3S/c1-4-10(3)12-11(15)14-8-6-13(5-2)7-9-14/h10H,4-9H2,1-3H3,(H,12,15)/p+1/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide?
N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide has a molecular weight of 230.40 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7130336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).