4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea

C14H19N5O4S3 — CID 3034019

IUPAC4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea
SMILESNC(=S)NS(=O)(=O)c1ccc(N)cc1.NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9N3O2S2.C7H10N2O2S/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13;8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,8H2,(H3,9,10,13);1-4H,5,8H2,(H2,9,10,11)
InChIKeyZLYHTQKHXIVMLY-UHFFFAOYSA-N
MW417.54 g/mol
LogP-0.42
Rot. Bonds4

About 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea

4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea (PubChem CID 3034019) has the molecular formula C14H19N5O4S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea.

Molecular Properties

Compound Name4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea
PubChem CID3034019
Molecular FormulaC14H19N5O4S3
Molecular Weight417.54 g/mol
Exact Mass417.06
IUPAC Name4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea
SMILESNC(=S)NS(=O)(=O)c1ccc(N)cc1.NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H9N3O2S2.C7H10N2O2S/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13;8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,8H2,(H3,9,10,13);1-4H,5,8H2,(H2,9,10,11)
InChIKeyZLYHTQKHXIVMLY-UHFFFAOYSA-N
XLogP-0.42
TPSA184.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea?
The IUPAC name of 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea (CID 3034019) is 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea.
What is the SMILES notation for 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea?
The canonical SMILES for 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea is NC(=S)NS(=O)(=O)c1ccc(N)cc1.NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea?
The InChIKey is ZLYHTQKHXIVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2.C7H10N2O2S/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13;8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,8H2,(H3,9,10,13);1-4H,5,8H2,(H2,9,10,11).
What are the key properties of 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea?
4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea has a molecular weight of 417.54 g/mol, XLogP of -0.42, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzenesulfonamide;(4-aminophenyl)sulfonylthiourea is sourced from PubChem (CID 3034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).