4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide

C10H20N3S+ — CID 7130330

IUPAC4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](CC)CC1
InChIInChI=1S/C10H19N3S/c1-3-5-11-10(14)13-8-6-12(4-2)7-9-13/h3H,1,4-9H2,2H3,(H,11,14)/p+1
InChIKeyNHHJTWJXSQEOQX-UHFFFAOYSA-O
MW214.36 g/mol
LogP-0.73
Rot. Bonds3

About 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide

4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide (PubChem CID 7130330) has the molecular formula C10H20N3S+ and a molecular weight of 214.36 g/mol. Its IUPAC name is 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
PubChem CID7130330
Molecular FormulaC10H20N3S+
Molecular Weight214.36 g/mol
Exact Mass214.14
IUPAC Name4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](CC)CC1
InChIInChI=1S/C10H19N3S/c1-3-5-11-10(14)13-8-6-12(4-2)7-9-13/h3H,1,4-9H2,2H3,(H,11,14)/p+1
InChIKeyNHHJTWJXSQEOQX-UHFFFAOYSA-O
XLogP-0.73
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 5-0.73
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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Related Compounds

Thiourea, N,N-diethyl-N'-2-propen-1-yl-
CID 1810520
N-2-Propen-1-yl-5-((2-propen-1-ylamino)thioxomethyl)-9-thioxo-2,5,8,10-tetraazatridec-12-enethioamide
CID 3038228
Thiourea, tri-2-propenyl-
CID 3038280
Piperazine-1,4-dicarbothioic acid bis-allylamide
CID 2788477
N-(2-Methyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 818280
N-allylpiperidine-1-carbothioamide
CID 16640867
(Diprop-2-enylamino)(ethylamino)methane-1-thione
CID 4110144
3-Methyl-1,1-bis(prop-2-enyl)thiourea
CID 4127837
5-Tert-butyl-1-(prop-2-en-1-yl)-1,3,5-triazinane-2-thione
CID 3765699
N'-bis(allylthiocarbamoyl)ethylenediamine
CID 129778835
1-Prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 4055551
3,4-dimethyl-N-prop-2-enyl-5-(trifluoromethyl)piperazine-1-carbothioamide
CID 108491308

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide (CID 7130330) is 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide is C=CCNC(=S)N1CC[NH+](CC)CC1.
What is the InChIKey of 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The InChIKey is NHHJTWJXSQEOQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19N3S/c1-3-5-11-10(14)13-8-6-12(4-2)7-9-13/h3H,1,4-9H2,2H3,(H,11,14)/p+1.
What are the key properties of 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide has a molecular weight of 214.36 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7130330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).