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

C18H22N4O4S2 — CID 2347505

IUPAC1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C18H22N4O4S2/c1-3-19-18(27)21-20-17(23)15-7-5-6-8-16(15)22-28(24,25)14-11-9-13(10-12-14)26-4-2/h5-12,22H,3-4H2,1-2H3,(H,20,23)(H2,19,21,27)
InChIKeyFZQALHRSACRDNU-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.01
Rot. Bonds7

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

1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea (PubChem CID 2347505) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea
PubChem CID2347505
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C18H22N4O4S2/c1-3-19-18(27)21-20-17(23)15-7-5-6-8-16(15)22-28(24,25)14-11-9-13(10-12-14)26-4-2/h5-12,22H,3-4H2,1-2H3,(H,20,23)(H2,19,21,27)
InChIKeyFZQALHRSACRDNU-UHFFFAOYSA-N
XLogP2.01
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.01
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

2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
4-ethoxy-N-[2-[[[(Z)-2-phenylprop-1-enyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 6781563
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 126184661
N-(4-bromophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 2332106
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 30044248
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 94012754
2-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1327378
[2-(dimethylamino)-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7951667
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 25360739
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16527095

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea (CID 2347505) is 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea?
The InChIKey is FZQALHRSACRDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-3-19-18(27)21-20-17(23)15-7-5-6-8-16(15)22-28(24,25)14-11-9-13(10-12-14)26-4-2/h5-12,22H,3-4H2,1-2H3,(H,20,23)(H2,19,21,27).
What are the key properties of 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea?
1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea has a molecular weight of 422.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea is sourced from PubChem (CID 2347505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).