1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

C22H34N4S2+2 — CID 8656960

IUPAC1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NC[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H32N4S2/c1-4-17-8-6-9-18(5-2)21(17)24-22(27)23-16-19(20-10-7-15-28-20)26-13-11-25(3)12-14-26/h6-10,15,19H,4-5,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t19-/m0/s1
InChIKeyAIPGTTTZXYEIGL-IBGZPJMESA-P
MW418.68 g/mol
LogP1.31
Rot. Bonds7

About 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (PubChem CID 8656960) has the molecular formula C22H34N4S2+2 and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
PubChem CID8656960
Molecular FormulaC22H34N4S2+2
Molecular Weight418.68 g/mol
Exact Mass418.22
IUPAC Name1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NC[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H32N4S2/c1-4-17-8-6-9-18(5-2)21(17)24-22(27)23-16-19(20-10-7-15-28-20)26-13-11-25(3)12-14-26/h6-10,15,19H,4-5,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t19-/m0/s1
InChIKeyAIPGTTTZXYEIGL-IBGZPJMESA-P
XLogP1.31
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 51.31
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-(2,6-diethylphenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]thiourea
CID 8684319
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
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-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 8798377
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
CID 4829930
N-[(2,6-diethylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187822
3-(diethylsulfamoyl)-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2309067
[(1R)-2-[(2,6-dimethylphenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8684306

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (CID 8656960) is 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is CCc1cccc(CC)c1NC(=S)NC[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The InChIKey is AIPGTTTZXYEIGL-IBGZPJMESA-P. The full InChI is InChI=1S/C22H32N4S2/c1-4-17-8-6-9-18(5-2)21(17)24-22(27)23-16-19(20-10-7-15-28-20)26-13-11-25(3)12-14-26/h6-10,15,19H,4-5,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t19-/m0/s1.
What are the key properties of 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea has a molecular weight of 418.68 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8656960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).