4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide

C9H20N3S+ — CID 2051285

IUPAC4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide
SMILESCC(C)C[NH+]1CCN(C(N)=S)CC1
InChIInChI=1S/C9H19N3S/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3,(H2,10,13)/p+1
InChIKeyKTJJNFJEHXFUJP-UHFFFAOYSA-O
MW202.35 g/mol
LogP-0.91
Rot. Bonds2

About 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide

4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide (PubChem CID 2051285) has the molecular formula C9H20N3S+ and a molecular weight of 202.35 g/mol. Its IUPAC name is 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide
PubChem CID2051285
Molecular FormulaC9H20N3S+
Molecular Weight202.35 g/mol
Exact Mass202.14
IUPAC Name4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide
SMILESCC(C)C[NH+]1CCN(C(N)=S)CC1
InChIInChI=1S/C9H19N3S/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3,(H2,10,13)/p+1
InChIKeyKTJJNFJEHXFUJP-UHFFFAOYSA-O
XLogP-0.91
TPSA33.70 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 5-0.91
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

aziridine-1-carbothioamide
CID 14475557
4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
CID 157028554
N-[(2S)-butan-2-yl]-4-ethylpiperazin-4-ium-1-carbothioamide
CID 7130336
4,4-difluoropiperidine-1-carbothioamide
CID 45118489
1-(2-methylpropyl)piperidin-1-ium tetrafluoroborate
CID 175449406
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
4-(3-hydroxyhexyl)piperazine-1-carbothioamide
CID 145255822
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
CID 62777249
4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
CID 62775517
3-(2-methylpropoxy)butanethioamide
CID 114995291

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide (CID 2051285) is 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide is CC(C)C[NH+]1CCN(C(N)=S)CC1.
What is the InChIKey of 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is KTJJNFJEHXFUJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3S/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3,(H2,10,13)/p+1.
What are the key properties of 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide?
4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 202.35 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2051285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).