1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea

C23H22N4O3S — CID 52943647

IUPAC1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C23H22N4O3S/c28-23(25-18-10-3-1-4-11-18)24-16-9-17-27(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)31(29,30)26-22/h1-8,10-15H,9,16-17H2,(H2,24,25,28)
InChIKeyZWPFGVJPFFFUJB-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.85
Rot. Bonds6

About 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea

1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea (PubChem CID 52943647) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea
PubChem CID52943647
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C23H22N4O3S/c28-23(25-18-10-3-1-4-11-18)24-16-9-17-27(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)31(29,30)26-22/h1-8,10-15H,9,16-17H2,(H2,24,25,28)
InChIKeyZWPFGVJPFFFUJB-UHFFFAOYSA-N
XLogP3.85
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea?
The IUPAC name of 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea (CID 52943647) is 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea?
The canonical SMILES for 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea?
The InChIKey is ZWPFGVJPFFFUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-23(25-18-10-3-1-4-11-18)24-16-9-17-27(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)31(29,30)26-22/h1-8,10-15H,9,16-17H2,(H2,24,25,28).
What are the key properties of 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea?
1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea has a molecular weight of 434.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-phenylurea is sourced from PubChem (CID 52943647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).