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

C12H24N4S — CID 830135

IUPAC1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C12H24N4S/c1-15-7-9-16(10-8-15)14-12(17)13-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H2,13,14,17)
InChIKeyJXEPEBZPODYHDL-UHFFFAOYSA-N
MW256.42 g/mol
LogP0.95
Rot. Bonds2

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

1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea (PubChem CID 830135) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea
PubChem CID830135
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C12H24N4S/c1-15-7-9-16(10-8-15)14-12(17)13-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H2,13,14,17)
InChIKeyJXEPEBZPODYHDL-UHFFFAOYSA-N
XLogP0.95
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 50.95
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-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea (CID 830135) is 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea is CN1CCN(NC(=S)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea?
The InChIKey is JXEPEBZPODYHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-15-7-9-16(10-8-15)14-12(17)13-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H2,13,14,17).
What are the key properties of 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea?
1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea has a molecular weight of 256.42 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methylpiperazin-1-yl)thiourea is sourced from PubChem (CID 830135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).