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

C14H30N4S — CID 3549491

IUPAC1-(4-methylpiperazin-1-yl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C14H30N4S/c1-3-4-5-6-7-8-9-15-14(19)16-18-12-10-17(2)11-13-18/h3-13H2,1-2H3,(H2,15,16,19)
InChIKeyKIWXYKRJRLSUSI-UHFFFAOYSA-N
MW286.49 g/mol
LogP1.97
Rot. Bonds8

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

1-(4-methylpiperazin-1-yl)-3-octylthiourea (PubChem CID 3549491) has the molecular formula C14H30N4S and a molecular weight of 286.49 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-octylthiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-octylthiourea
PubChem CID3549491
Molecular FormulaC14H30N4S
Molecular Weight286.49 g/mol
Exact Mass286.22
IUPAC Name1-(4-methylpiperazin-1-yl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C14H30N4S/c1-3-4-5-6-7-8-9-15-14(19)16-18-12-10-17(2)11-13-18/h3-13H2,1-2H3,(H2,15,16,19)
InChIKeyKIWXYKRJRLSUSI-UHFFFAOYSA-N
XLogP1.97
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octylthiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-octylthiourea (CID 3549491) is 1-(4-methylpiperazin-1-yl)-3-octylthiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-octylthiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-octylthiourea is CCCCCCCCNC(=S)NN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-octylthiourea?
The InChIKey is KIWXYKRJRLSUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4S/c1-3-4-5-6-7-8-9-15-14(19)16-18-12-10-17(2)11-13-18/h3-13H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-octylthiourea?
1-(4-methylpiperazin-1-yl)-3-octylthiourea has a molecular weight of 286.49 g/mol, XLogP of 1.97, 8 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-octylthiourea is sourced from PubChem (CID 3549491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).