1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea

C13H21N3O3S2 — CID 116645790

IUPAC1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C13H21N3O3S2/c1-2-3-8-15-13(17)16-21(18,19)10-9-20-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3,(H2,15,16,17)
InChIKeyGBPJPGODBDFDPV-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.79
Rot. Bonds8

About 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea

1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea (PubChem CID 116645790) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
PubChem CID116645790
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C13H21N3O3S2/c1-2-3-8-15-13(17)16-21(18,19)10-9-20-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3,(H2,15,16,17)
InChIKeyGBPJPGODBDFDPV-UHFFFAOYSA-N
XLogP1.79
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea
CID 116645937
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
1-(4-aminophenyl)-3-butylurea
CID 28785616
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
1-butyl-3-(3-methylbutylsulfonyl)urea
CID 119094242
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
3-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 62324245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea?
The IUPAC name of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea (CID 116645790) is 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea.
What is the SMILES notation for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea?
The canonical SMILES for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea is CCCCNC(=O)NS(=O)(=O)CCSc1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea?
The InChIKey is GBPJPGODBDFDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-2-3-8-15-13(17)16-21(18,19)10-9-20-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea?
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea has a molecular weight of 331.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea is sourced from PubChem (CID 116645790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).