1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea

C22H34N4S2+2 — CID 7086811

IUPAC1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H32N4S2/c1-5-25-10-12-26(13-11-25)21(20-7-6-14-28-20)18(4)23-22(27)24-19-15-16(2)8-9-17(19)3/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H2,23,24,27)/p+2/t18-,21+/m1/s1
InChIKeyDIEPRJNKJIPQKC-NQIIRXRSSA-P
MW418.68 g/mol
LogP1.58
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 7086811) has the molecular formula C22H34N4S2+2 and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID7086811
Molecular FormulaC22H34N4S2+2
Molecular Weight418.68 g/mol
Exact Mass418.22
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H32N4S2/c1-5-25-10-12-26(13-11-25)21(20-7-6-14-28-20)18(4)23-22(27)24-19-15-16(2)8-9-17(19)3/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H2,23,24,27)/p+2/t18-,21+/m1/s1
InChIKeyDIEPRJNKJIPQKC-NQIIRXRSSA-P
XLogP1.58
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330876
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 7110779
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889304
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
CID 7440460
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 18204254
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CID 8015111

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 7086811) is 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is CC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is DIEPRJNKJIPQKC-NQIIRXRSSA-P. The full InChI is InChI=1S/C22H32N4S2/c1-5-25-10-12-26(13-11-25)21(20-7-6-14-28-20)18(4)23-22(27)24-19-15-16(2)8-9-17(19)3/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H2,23,24,27)/p+2/t18-,21+/m1/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 418.68 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 7086811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).