1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea

C22H30N5O2S+ — CID 8614583

IUPAC1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N5O2S/c1-2-29-20-10-8-18(9-11-20)23-22(30)25-24-21(28)12-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,24,28)(H2,23,25,30)/p+1
InChIKeyCSIXCDMRCHOMIH-UHFFFAOYSA-O
MW428.58 g/mol
LogP1.20
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea

1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea (PubChem CID 8614583) has the molecular formula C22H30N5O2S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
PubChem CID8614583
Molecular FormulaC22H30N5O2S+
Molecular Weight428.58 g/mol
Exact Mass428.21
IUPAC Name1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N5O2S/c1-2-29-20-10-8-18(9-11-20)23-22(30)25-24-21(28)12-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,24,28)(H2,23,25,30)/p+1
InChIKeyCSIXCDMRCHOMIH-UHFFFAOYSA-O
XLogP1.20
TPSA70.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614651
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891743
1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 51129471
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 3694492
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea (CID 8614583) is 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea is CCOc1ccc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The InChIKey is CSIXCDMRCHOMIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5O2S/c1-2-29-20-10-8-18(9-11-20)23-22(30)25-24-21(28)12-13-26-14-16-27(17-15-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,24,28)(H2,23,25,30)/p+1.
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea has a molecular weight of 428.58 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 8614583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).