1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C21H26N4O4S2 — CID 41144560

IUPAC1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NNC(=S)NC[C@H]3CCCO3)ccc2C)c1
InChIInChI=1S/C21H26N4O4S2/c1-14-5-3-6-17(11-14)25-31(27,28)19-12-16(9-8-15(19)2)20(26)23-24-21(30)22-13-18-7-4-10-29-18/h3,5-6,8-9,11-12,18,25H,4,7,10,13H2,1-2H3,(H,23,26)(H2,22,24,30)/t18-/m1/s1
InChIKeyZHWGZLFDSSQYFN-GOSISDBHSA-N
MW462.60 g/mol
LogP2.39
Rot. Bonds6

About 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 41144560) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID41144560
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NNC(=S)NC[C@H]3CCCO3)ccc2C)c1
InChIInChI=1S/C21H26N4O4S2/c1-14-5-3-6-17(11-14)25-31(27,28)19-12-16(9-8-15(19)2)20(26)23-24-21(30)22-13-18-7-4-10-29-18/h3,5-6,8-9,11-12,18,25H,4,7,10,13H2,1-2H3,(H,23,26)(H2,22,24,30)/t18-/m1/s1
InChIKeyZHWGZLFDSSQYFN-GOSISDBHSA-N
XLogP2.39
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.39
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-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4676675
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2233372
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2977769
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98396251
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25391523
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331442
N-(2-amino-2-methylpropyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119627677
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
3-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331189

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 41144560) is 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1cccc(NS(=O)(=O)c2cc(C(=O)NNC(=S)NC[C@H]3CCCO3)ccc2C)c1.
What is the InChIKey of 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZHWGZLFDSSQYFN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-14-5-3-6-17(11-14)25-31(27,28)19-12-16(9-8-15(19)2)20(26)23-24-21(30)22-13-18-7-4-10-29-18/h3,5-6,8-9,11-12,18,25H,4,7,10,13H2,1-2H3,(H,23,26)(H2,22,24,30)/t18-/m1/s1.
What are the key properties of 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 462.60 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 41144560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).