1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea

C19H24N4O3S2 — CID 9275720

IUPAC1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O3S2/c1-13-7-5-6-8-16(13)23-28(25,26)15-11-9-14(10-12-15)17(24)21-22-18(27)20-19(2,3)4/h5-12,23H,1-4H3,(H,21,24)(H2,20,22,27)
InChIKeyOKJRAPDXIGHNHE-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.70
Rot. Bonds4

About 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea

1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea (PubChem CID 9275720) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea
PubChem CID9275720
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C19H24N4O3S2/c1-13-7-5-6-8-16(13)23-28(25,26)15-11-9-14(10-12-15)17(24)21-22-18(27)20-19(2,3)4/h5-12,23H,1-4H3,(H,21,24)(H2,20,22,27)
InChIKeyOKJRAPDXIGHNHE-UHFFFAOYSA-N
XLogP2.70
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-(2-methylphenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9342166
2-[2-[4-[(2-methylphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 9305972
1-benzamido-3-tert-butylthiourea
CID 2743091
2-methyl-2-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119199358
N-tert-butyl-4-[(2-tert-butylphenyl)sulfamoyl]benzamide
CID 109061141
1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
CID 9425907
4-(benzenesulfonamido)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 17052595
1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
CID 9425920
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298
4-[[(3-methoxy-4-propoxybenzoyl)amino]carbamoyl]-N-(2-methylphenyl)benzenesulfonamide
CID 24553526
4-[(2-methylphenyl)sulfamoyl]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 17461919
N-(2-ethyl-6-methylphenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 112770783

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea (CID 9275720) is 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea?
The InChIKey is OKJRAPDXIGHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-13-7-5-6-8-16(13)23-28(25,26)15-11-9-14(10-12-15)17(24)21-22-18(27)20-19(2,3)4/h5-12,23H,1-4H3,(H,21,24)(H2,20,22,27).
What are the key properties of 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea?
1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea has a molecular weight of 420.56 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 9275720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).