1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea

C14H22N4O4S2 — CID 9425920

IUPAC1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N4O4S2/c1-14(2,3)15-13(23)17-16-12(19)10-6-8-11(9-7-10)24(20,21)18(4)22-5/h6-9H,1-5H3,(H,16,19)(H2,15,17,23)
InChIKeyTVBBWWPIOSYXKF-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.78
Rot. Bonds4

About 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea

1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea (PubChem CID 9425920) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
PubChem CID9425920
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC Name1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N4O4S2/c1-14(2,3)15-13(23)17-16-12(19)10-6-8-11(9-7-10)24(20,21)18(4)22-5/h6-9H,1-5H3,(H,16,19)(H2,15,17,23)
InChIKeyTVBBWWPIOSYXKF-UHFFFAOYSA-N
XLogP0.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.78
H-Bond Donors ≤ 53
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

4-[[(4-tert-butylbenzoyl)amino]carbamoyl]-N-methoxy-N-methylbenzenesulfonamide
CID 9327451
1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea
CID 9425628
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
N-methoxy-N-methyl-4-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 9224243
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
1-benzamido-3-tert-butylthiourea
CID 2743091
1-tert-butyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]thiourea
CID 9275720
1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
CID 9425553
4-[methoxy(methyl)sulfamoyl]benzamide
CID 47116565
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55894651
N-cyclooctyl-4-[methoxy(methyl)sulfamoyl]benzamide
CID 17490358

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea (CID 9425920) is 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea is CON(C)S(=O)(=O)c1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea?
The InChIKey is TVBBWWPIOSYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-14(2,3)15-13(23)17-16-12(19)10-6-8-11(9-7-10)24(20,21)18(4)22-5/h6-9H,1-5H3,(H,16,19)(H2,15,17,23).
What are the key properties of 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea?
1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea has a molecular weight of 374.49 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 9425920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).