1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea

C9H20N4S — CID 17276179

IUPAC1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H20N4S/c1-8(2)10-9(14)11-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3,(H2,10,11,14)
InChIKeySFTFWAIFLLWYOW-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.02
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea

1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea (PubChem CID 17276179) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea
PubChem CID17276179
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H20N4S/c1-8(2)10-9(14)11-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3,(H2,10,11,14)
InChIKeySFTFWAIFLLWYOW-UHFFFAOYSA-N
XLogP0.02
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.02
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-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea (CID 17276179) is 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea?
The InChIKey is SFTFWAIFLLWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-8(2)10-9(14)11-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3,(H2,10,11,14).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea?
1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea has a molecular weight of 216.35 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 17276179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).