1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

C17H21N3O2S2 — CID 8684466

IUPAC1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-13-4-8-15(9-5-13)20-17(23)19-12(2)14-6-10-16(11-7-14)24(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,23)/t12-/m0/s1
InChIKeyKUNXADGGGWBZPP-LBPRGKRZSA-N
MW363.51 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 8684466) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID8684466
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-13-4-8-15(9-5-13)20-17(23)19-12(2)14-6-10-16(11-7-14)24(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,23)/t12-/m0/s1
InChIKeyKUNXADGGGWBZPP-LBPRGKRZSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
N'-[1-(4-ethylphenyl)ethyl]-N-[(4-sulfamoylphenyl)methyl]oxamide
CID 108510962
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491
1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684457
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 4-ethylbenzoate
CID 9230085

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (CID 8684466) is 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is CCc1ccc(NC(=S)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is KUNXADGGGWBZPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-3-13-4-8-15(9-5-13)20-17(23)19-12(2)14-6-10-16(11-7-14)24(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,23)/t12-/m0/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 8684466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).