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

C11H23N4S+ — CID 7296558

IUPAC1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(NC(=S)NC2CCCC2)CC1
InChIInChI=1S/C11H22N4S/c1-14-6-8-15(9-7-14)13-11(16)12-10-4-2-3-5-10/h10H,2-9H2,1H3,(H2,12,13,16)/p+1
InChIKeyTWGSFUFHHSLJTN-UHFFFAOYSA-O
MW243.40 g/mol
LogP-0.86
Rot. Bonds2

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

1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 7296558) has the molecular formula C11H23N4S+ and a molecular weight of 243.40 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID7296558
Molecular FormulaC11H23N4S+
Molecular Weight243.40 g/mol
Exact Mass243.16
IUPAC Name1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(NC(=S)NC2CCCC2)CC1
InChIInChI=1S/C11H22N4S/c1-14-6-8-15(9-7-14)13-11(16)12-10-4-2-3-5-10/h10H,2-9H2,1H3,(H2,12,13,16)/p+1
InChIKeyTWGSFUFHHSLJTN-UHFFFAOYSA-O
XLogP-0.86
TPSA31.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 5-0.86
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-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 7296558) is 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is C[NH+]1CCN(NC(=S)NC2CCCC2)CC1.
What is the InChIKey of 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is TWGSFUFHHSLJTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N4S/c1-14-6-8-15(9-7-14)13-11(16)12-10-4-2-3-5-10/h10H,2-9H2,1H3,(H2,12,13,16)/p+1.
What are the key properties of 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 243.40 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 7296558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).