1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C22H23ClN2O2S3 — CID 134113632

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2cccs2)c1
InChIInChI=1S/C22H23ClN2O2S3/c1-16-12-17(2)14-19(13-16)24-22(28)25(15-20-4-3-10-29-20)9-11-30(26,27)21-7-5-18(23)6-8-21/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,24,28)
InChIKeyZAZWRDPVKVLHHK-UHFFFAOYSA-N
MW479.09 g/mol
LogP5.69
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 134113632) has the molecular formula C22H23ClN2O2S3 and a molecular weight of 479.09 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID134113632
Molecular FormulaC22H23ClN2O2S3
Molecular Weight479.09 g/mol
Exact Mass478.06
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2cccs2)c1
InChIInChI=1S/C22H23ClN2O2S3/c1-16-12-17(2)14-19(13-16)24-22(28)25(15-20-4-3-10-29-20)9-11-30(26,27)21-7-5-18(23)6-8-21/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,24,28)
InChIKeyZAZWRDPVKVLHHK-UHFFFAOYSA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
CID 2818823
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
2-(4-chlorophenyl)sulfonyl-N-(3,5-dimethylphenyl)acetamide
CID 7544014
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4094626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 134113632) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2cccs2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZAZWRDPVKVLHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S3/c1-16-12-17(2)14-19(13-16)24-22(28)25(15-20-4-3-10-29-20)9-11-30(26,27)21-7-5-18(23)6-8-21/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 479.09 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 134113632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).