1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea

C9H13N3O3S2 — CID 24856357

IUPAC1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea
SMILESNc1ccc(S(=O)(=O)NC(=O)NCCS)cc1
InChIInChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
InChIKeyLHVDNDIAMJOEKH-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.19
Rot. Bonds4

About 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea

1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea (PubChem CID 24856357) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea
PubChem CID24856357
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea
SMILESNc1ccc(S(=O)(=O)NC(=O)NCCS)cc1
InChIInChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
InChIKeyLHVDNDIAMJOEKH-UHFFFAOYSA-N
XLogP0.19
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The IUPAC name of 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea (CID 24856357) is 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The canonical SMILES for 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea is Nc1ccc(S(=O)(=O)NC(=O)NCCS)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
The InChIKey is LHVDNDIAMJOEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13).
What are the key properties of 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea?
1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea has a molecular weight of 275.36 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea is sourced from PubChem (CID 24856357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).