1-amino-3-(4-methylphenyl)sulfonylthiourea

C8H11N3O2S2 — CID 91622634

IUPAC1-amino-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NN)cc1
InChIInChI=1S/C8H11N3O2S2/c1-6-2-4-7(5-3-6)15(12,13)11-8(14)10-9/h2-5H,9H2,1H3,(H2,10,11,14)
InChIKeyMNYCGFNJBRHQAB-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.02
Rot. Bonds2

About 1-amino-3-(4-methylphenyl)sulfonylthiourea

1-amino-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 91622634) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-amino-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-amino-3-(4-methylphenyl)sulfonylthiourea
PubChem CID91622634
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC Name1-amino-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NN)cc1
InChIInChI=1S/C8H11N3O2S2/c1-6-2-4-7(5-3-6)15(12,13)11-8(14)10-9/h2-5H,9H2,1H3,(H2,10,11,14)
InChIKeyMNYCGFNJBRHQAB-UHFFFAOYSA-N
XLogP0.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonylurea;urea
CID 160676948
4-methylbenzenesulfonohydrazide
CID 15303
1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
CID 5218659
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
aminourea;4-methylbenzenesulfonamide
CID 174801132
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea
CID 71626169
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-amino-3-(4-methylphenyl)sulfonylthiourea (CID 91622634) is 1-amino-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-amino-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-amino-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)NN)cc1.
What is the InChIKey of 1-amino-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is MNYCGFNJBRHQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-6-2-4-7(5-3-6)15(12,13)11-8(14)10-9/h2-5H,9H2,1H3,(H2,10,11,14).
What are the key properties of 1-amino-3-(4-methylphenyl)sulfonylthiourea?
1-amino-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 245.33 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 91622634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).