1-(4-methylpiperazin-1-yl)-3-propylthiourea

C9H20N4S — CID 4073097

IUPAC1-(4-methylpiperazin-1-yl)-3-propylthiourea
SMILESCCCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H20N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3-8H2,1-2H3,(H2,10,11,14)
InChIKeyJAFUNSSXZFHWJH-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.02
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-propylthiourea

1-(4-methylpiperazin-1-yl)-3-propylthiourea (PubChem CID 4073097) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-propylthiourea
PubChem CID4073097
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name1-(4-methylpiperazin-1-yl)-3-propylthiourea
SMILESCCCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H20N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3-8H2,1-2H3,(H2,10,11,14)
InChIKeyJAFUNSSXZFHWJH-UHFFFAOYSA-N
XLogP0.02
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-propylthiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-propylthiourea (CID 4073097) is 1-(4-methylpiperazin-1-yl)-3-propylthiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-propylthiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-propylthiourea is CCCNC(=S)NN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-propylthiourea?
The InChIKey is JAFUNSSXZFHWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3-8H2,1-2H3,(H2,10,11,14).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-propylthiourea?
1-(4-methylpiperazin-1-yl)-3-propylthiourea has a molecular weight of 216.35 g/mol, XLogP of 0.02, 3 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-propylthiourea is sourced from PubChem (CID 4073097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).