1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea

C22H30N5OS+ — CID 8614651

IUPAC1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N5OS/c1-17-14-18(2)16-19(15-17)23-22(29)25-24-21(28)8-9-26-10-12-27(13-11-26)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H,24,28)(H2,23,25,29)/p+1
InChIKeyZIHDOLHUQJKKIE-UHFFFAOYSA-O
MW412.58 g/mol
LogP1.42
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea

1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea (PubChem CID 8614651) has the molecular formula C22H30N5OS+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
PubChem CID8614651
Molecular FormulaC22H30N5OS+
Molecular Weight412.58 g/mol
Exact Mass412.22
IUPAC Name1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N5OS/c1-17-14-18(2)16-19(15-17)23-22(29)25-24-21(28)8-9-26-10-12-27(13-11-26)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H,24,28)(H2,23,25,29)/p+1
InChIKeyZIHDOLHUQJKKIE-UHFFFAOYSA-O
XLogP1.42
TPSA60.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614583
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
N'-[2-(3-fluorophenyl)acetyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 7550967
3,5-dimethyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-1,2-oxazole-4-carbohydrazide
CID 2649187
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830
4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 9150931
5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 9150982
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
CID 8614615
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea (CID 8614651) is 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
The InChIKey is ZIHDOLHUQJKKIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5OS/c1-17-14-18(2)16-19(15-17)23-22(29)25-24-21(28)8-9-26-10-12-27(13-11-26)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H,24,28)(H2,23,25,29)/p+1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea?
1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea has a molecular weight of 412.58 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 8614651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).