1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea

C14H22N4O3S2 — CID 9425452

IUPAC1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H22N4O3S2/c1-14(2,3)15-13(22)17-16-12(19)10-7-6-8-11(9-10)23(20,21)18(4)5/h6-9H,1-5H3,(H,16,19)(H2,15,17,22)
InChIKeyLQWDTPZHAOUEGU-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.84
Rot. Bonds3

About 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea

1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea (PubChem CID 9425452) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
PubChem CID9425452
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H22N4O3S2/c1-14(2,3)15-13(22)17-16-12(19)10-7-6-8-11(9-10)23(20,21)18(4)5/h6-9H,1-5H3,(H,16,19)(H2,15,17,22)
InChIKeyLQWDTPZHAOUEGU-UHFFFAOYSA-N
XLogP0.84
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.84
H-Bond Donors ≤ 53
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

1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea
CID 26286150
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
1-benzamido-3-tert-butylthiourea
CID 2743091
1-tert-butyl-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 9425953
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
CID 9425920
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
3-[[(2-hydroxy-5-methylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43016473
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea (CID 9425452) is 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea?
The InChIKey is LQWDTPZHAOUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-14(2,3)15-13(22)17-16-12(19)10-7-6-8-11(9-10)23(20,21)18(4)5/h6-9H,1-5H3,(H,16,19)(H2,15,17,22).
What are the key properties of 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea?
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea has a molecular weight of 358.49 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea is sourced from PubChem (CID 9425452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).