N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide

C9H18N3S+ — CID 6946539

IUPACN-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CC[NH2+]CC1
InChIInChI=1S/C9H17N3S/c1-8(2)7-11-9(13)12-5-3-10-4-6-12/h10H,1,3-7H2,2H3,(H,11,13)/p+1
InChIKeyAVKUKVZDJXXTCE-UHFFFAOYSA-O
MW200.33 g/mol
LogP-0.68
Rot. Bonds2

About N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide

N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide (PubChem CID 6946539) has the molecular formula C9H18N3S+ and a molecular weight of 200.33 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide
PubChem CID6946539
Molecular FormulaC9H18N3S+
Molecular Weight200.33 g/mol
Exact Mass200.12
IUPAC NameN-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CC[NH2+]CC1
InChIInChI=1S/C9H17N3S/c1-8(2)7-11-9(13)12-5-3-10-4-6-12/h10H,1,3-7H2,2H3,(H,11,13)/p+1
InChIKeyAVKUKVZDJXXTCE-UHFFFAOYSA-O
XLogP-0.68
TPSA31.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide (CID 6946539) is N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide is C=C(C)CNC(=S)N1CC[NH2+]CC1.
What is the InChIKey of N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is AVKUKVZDJXXTCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3S/c1-8(2)7-11-9(13)12-5-3-10-4-6-12/h10H,1,3-7H2,2H3,(H,11,13)/p+1.
What are the key properties of N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide?
N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 200.33 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 6946539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).