1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea

C8H19N4S+ — CID 7289695

IUPAC1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCCNC(=S)NN1CC[NH+](C)CC1
InChIInChI=1S/C8H18N4S/c1-3-9-8(13)10-12-6-4-11(2)5-7-12/h3-7H2,1-2H3,(H2,9,10,13)/p+1
InChIKeyJORVTZDHMLKJQJ-UHFFFAOYSA-O
MW203.33 g/mol
LogP-1.78
Rot. Bonds2

About 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea

1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 7289695) has the molecular formula C8H19N4S+ and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID7289695
Molecular FormulaC8H19N4S+
Molecular Weight203.33 g/mol
Exact Mass203.13
IUPAC Name1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESCCNC(=S)NN1CC[NH+](C)CC1
InChIInChI=1S/C8H18N4S/c1-3-9-8(13)10-12-6-4-11(2)5-7-12/h3-7H2,1-2H3,(H2,9,10,13)/p+1
InChIKeyJORVTZDHMLKJQJ-UHFFFAOYSA-O
XLogP-1.78
TPSA31.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-allyl-N'-(4-methyl-1-piperazinyl)carbamimidothioic acid
CID 3381940
4-Ethylpiperazine-1-carbothiohydrazide
CID 82281176
1-Ethyl-3-(4-methylpiperazin-1-yl)thiourea
CID 886375
4-[2-Diethylaminoethyl]thiosemicarbazide
CID 5368036
Piperazine dithiosemicarbazide
CID 129760510
1-Cyclopropyl-3-(4-methylpiperazin-1-yl)thiourea
CID 2958129
1-Amino-3-(2-piperazin-1-ylethyl)thiourea
CID 10104341
1-Amino-3-[2-(dipropylamino)ethyl]thiourea
CID 18341778
1-Methyl-1,2,4-triazinane-3-thione
CID 21821129
[2-(1-Methylpiperazin-1-ium-1-yl)ethylamino]thiourea
CID 53675211
N-methylpiperazine-1-carbothiohydrazide
CID 87548330
[Methyl(piperazin-1-yl)amino]thiourea
CID 87801349

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 7289695) is 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is CCNC(=S)NN1CC[NH+](C)CC1.
What is the InChIKey of 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is JORVTZDHMLKJQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N4S/c1-3-9-8(13)10-12-6-4-11(2)5-7-12/h3-7H2,1-2H3,(H2,9,10,13)/p+1.
What are the key properties of 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 203.33 g/mol, XLogP of -1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 7289695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).