1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

C20H30N4OS2+2 — CID 8656924

IUPAC1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H28N4OS2/c1-3-25-17-8-6-16(7-9-17)22-20(26)21-15-18(19-5-4-14-27-19)24-12-10-23(2)11-13-24/h4-9,14,18H,3,10-13,15H2,1-2H3,(H2,21,22,26)/p+2/t18-/m1/s1
InChIKeyIHJMBKCAWNRHTL-GOSISDBHSA-P
MW406.62 g/mol
LogP0.59
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (PubChem CID 8656924) has the molecular formula C20H30N4OS2+2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
PubChem CID8656924
Molecular FormulaC20H30N4OS2+2
Molecular Weight406.62 g/mol
Exact Mass406.19
IUPAC Name1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H28N4OS2/c1-3-25-17-8-6-16(7-9-17)22-20(26)21-15-18(19-5-4-14-27-19)24-12-10-23(2)11-13-24/h4-9,14,18H,3,10-13,15H2,1-2H3,(H2,21,22,26)/p+2/t18-/m1/s1
InChIKeyIHJMBKCAWNRHTL-GOSISDBHSA-P
XLogP0.59
TPSA42.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(4-ethoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683606
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 8798377

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (CID 8656924) is 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is CCOc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The InChIKey is IHJMBKCAWNRHTL-GOSISDBHSA-P. The full InChI is InChI=1S/C20H28N4OS2/c1-3-25-17-8-6-16(7-9-17)22-20(26)21-15-18(19-5-4-14-27-19)24-12-10-23(2)11-13-24/h4-9,14,18H,3,10-13,15H2,1-2H3,(H2,21,22,26)/p+2/t18-/m1/s1.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea has a molecular weight of 406.62 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8656924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).