1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C24H32N4O4S2 — CID 4676675

IUPAC1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C24H32N4O4S2/c1-16-7-10-18(24(2,3)4)14-21(16)34(30,31)28-19-11-8-17(9-12-19)22(29)26-27-23(33)25-15-20-6-5-13-32-20/h7-12,14,20,28H,5-6,13,15H2,1-4H3,(H,26,29)(H2,25,27,33)
InChIKeyFOIFSHLZTUWQDA-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.38
Rot. Bonds6

About 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4676675) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4676675
Molecular FormulaC24H32N4O4S2
Molecular Weight504.68 g/mol
Exact Mass504.19
IUPAC Name1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C24H32N4O4S2/c1-16-7-10-18(24(2,3)4)14-21(16)34(30,31)28-19-11-8-17(9-12-19)22(29)26-27-23(33)25-15-20-6-5-13-32-20/h7-12,14,20,28H,5-6,13,15H2,1-4H3,(H,26,29)(H2,25,27,33)
InChIKeyFOIFSHLZTUWQDA-UHFFFAOYSA-N
XLogP3.38
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.38
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

1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41144560
1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98396251
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43005963
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25391523
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2977769
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2233372
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 46657389
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
5-tert-butyl-N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylbenzenesulfonamide
CID 2107998

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4676675) is 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FOIFSHLZTUWQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-16-7-10-18(24(2,3)4)14-21(16)34(30,31)28-19-11-8-17(9-12-19)22(29)26-27-23(33)25-15-20-6-5-13-32-20/h7-12,14,20,28H,5-6,13,15H2,1-4H3,(H,26,29)(H2,25,27,33).
What are the key properties of 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 504.68 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4676675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).