1-methyl-3-(4-methylpiperazin-1-yl)thiourea

C7H16N4S — CID 19653769

IUPAC1-methyl-3-(4-methylpiperazin-1-yl)thiourea
SMILESCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C7H16N4S/c1-8-7(12)9-11-5-3-10(2)4-6-11/h3-6H2,1-2H3,(H2,8,9,12)
InChIKeyPJOVYRRZKFXAFB-UHFFFAOYSA-N
MW188.30 g/mol
LogP-0.76
Rot. Bonds1

About 1-methyl-3-(4-methylpiperazin-1-yl)thiourea

1-methyl-3-(4-methylpiperazin-1-yl)thiourea (PubChem CID 19653769) has the molecular formula C7H16N4S and a molecular weight of 188.30 g/mol. Its IUPAC name is 1-methyl-3-(4-methylpiperazin-1-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-methylpiperazin-1-yl)thiourea
PubChem CID19653769
Molecular FormulaC7H16N4S
Molecular Weight188.30 g/mol
Exact Mass188.11
IUPAC Name1-methyl-3-(4-methylpiperazin-1-yl)thiourea
SMILESCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C7H16N4S/c1-8-7(12)9-11-5-3-10(2)4-6-11/h3-6H2,1-2H3,(H2,8,9,12)
InChIKeyPJOVYRRZKFXAFB-UHFFFAOYSA-N
XLogP-0.76
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylpiperazin-1-yl)thiourea?
The IUPAC name of 1-methyl-3-(4-methylpiperazin-1-yl)thiourea (CID 19653769) is 1-methyl-3-(4-methylpiperazin-1-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-methylpiperazin-1-yl)thiourea?
The canonical SMILES for 1-methyl-3-(4-methylpiperazin-1-yl)thiourea is CNC(=S)NN1CCN(C)CC1.
What is the InChIKey of 1-methyl-3-(4-methylpiperazin-1-yl)thiourea?
The InChIKey is PJOVYRRZKFXAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S/c1-8-7(12)9-11-5-3-10(2)4-6-11/h3-6H2,1-2H3,(H2,8,9,12).
What are the key properties of 1-methyl-3-(4-methylpiperazin-1-yl)thiourea?
1-methyl-3-(4-methylpiperazin-1-yl)thiourea has a molecular weight of 188.30 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylpiperazin-1-yl)thiourea is sourced from PubChem (CID 19653769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).