1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea

C24H26N4O4S2 — CID 4847637

IUPAC1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=S)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-2-32-21-11-13-22(14-12-21)34(30,31)28-20-10-6-9-19(17-20)23(29)26-27-24(33)25-16-15-18-7-4-3-5-8-18/h3-14,17,28H,2,15-16H2,1H3,(H,26,29)(H2,25,27,33)
InChIKeyFBXPIGAVSPCSCM-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.24
Rot. Bonds9

About 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea

1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 4847637) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID4847637
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=S)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-2-32-21-11-13-22(14-12-21)34(30,31)28-20-10-6-9-19(17-20)23(29)26-27-24(33)25-16-15-18-7-4-3-5-8-18/h3-14,17,28H,2,15-16H2,1H3,(H,26,29)(H2,25,27,33)
InChIKeyFBXPIGAVSPCSCM-UHFFFAOYSA-N
XLogP3.24
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26656829
N-(2-amino-2-oxoethyl)-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 9295740
3-(benzenesulfonamido)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 38502452
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 26710792
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245
3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 25472628
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448889
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzamide
CID 25430428
N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047
3-[(4-ethoxyphenyl)sulfamoyl]-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55944966
1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea
CID 2347505
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea (CID 4847637) is 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea is CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=S)NCCc3ccccc3)c2)cc1.
What is the InChIKey of 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is FBXPIGAVSPCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-2-32-21-11-13-22(14-12-21)34(30,31)28-20-10-6-9-19(17-20)23(29)26-27-24(33)25-16-15-18-7-4-3-5-8-18/h3-14,17,28H,2,15-16H2,1H3,(H,26,29)(H2,25,27,33).
What are the key properties of 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea?
1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 498.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 4847637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).