1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea

C17H17Cl3N2O2S2 — CID 2818823

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl3N2O2S2/c1-2-22(17(25)21-13-5-8-15(19)16(20)11-13)9-10-26(23,24)14-6-3-12(18)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,25)
InChIKeyOUJYNSLLUMWNHA-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.14
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea

1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea (PubChem CID 2818823) has the molecular formula C17H17Cl3N2O2S2 and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
PubChem CID2818823
Molecular FormulaC17H17Cl3N2O2S2
Molecular Weight451.83 g/mol
Exact Mass449.98
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl3N2O2S2/c1-2-22(17(25)21-13-5-8-15(19)16(20)11-13)9-10-26(23,24)14-6-3-12(18)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,25)
InChIKeyOUJYNSLLUMWNHA-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
CID 3559038
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 134113632
3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid
CID 61010760
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
N-(5-acetamido-2-chlorophenyl)-1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxamide
CID 55917246
N-(3,4-dichlorophenyl)-2-[(3,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 30329958
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N,N-diethylbenzamide
CID 42659109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea (CID 2818823) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea is CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea?
The InChIKey is OUJYNSLLUMWNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2S2/c1-2-22(17(25)21-13-5-8-15(19)16(20)11-13)9-10-26(23,24)14-6-3-12(18)4-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea?
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea has a molecular weight of 451.83 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea is sourced from PubChem (CID 2818823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).