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

C12H25N4S+ — CID 4744379

IUPAC1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(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)/p+1
InChIKeyJXEPEBZPODYHDL-UHFFFAOYSA-O
MW257.43 g/mol
LogP-0.47
Rot. Bonds2

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

1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 4744379) has the molecular formula C12H25N4S+ and a molecular weight of 257.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID4744379
Molecular FormulaC12H25N4S+
Molecular Weight257.43 g/mol
Exact Mass257.18
IUPAC Name1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(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)/p+1
InChIKeyJXEPEBZPODYHDL-UHFFFAOYSA-O
XLogP-0.47
TPSA31.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-4-ium-1-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 4744379) is 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is C[NH+]1CCN(NC(=S)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is JXEPEBZPODYHDL-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 257.43 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 4744379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).