1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea

C15H18N4OS — CID 89157853

IUPAC1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea
SMILESNc1ccc(-c2cccs2)cc1NC(=O)NC1CCNC1
InChIInChI=1S/C15H18N4OS/c16-12-4-3-10(14-2-1-7-21-14)8-13(12)19-15(20)18-11-5-6-17-9-11/h1-4,7-8,11,17H,5-6,9,16H2,(H2,18,19,20)
InChIKeyRLMDHEBEOGVOQM-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.48
Rot. Bonds3

About 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea

1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea (PubChem CID 89157853) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea
PubChem CID89157853
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea
SMILESNc1ccc(-c2cccs2)cc1NC(=O)NC1CCNC1
InChIInChI=1S/C15H18N4OS/c16-12-4-3-10(14-2-1-7-21-14)8-13(12)19-15(20)18-11-5-6-17-9-11/h1-4,7-8,11,17H,5-6,9,16H2,(H2,18,19,20)
InChIKeyRLMDHEBEOGVOQM-UHFFFAOYSA-N
XLogP2.48
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea?
The IUPAC name of 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea (CID 89157853) is 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea.
What is the SMILES notation for 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea?
The canonical SMILES for 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea is Nc1ccc(-c2cccs2)cc1NC(=O)NC1CCNC1.
What is the InChIKey of 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea?
The InChIKey is RLMDHEBEOGVOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c16-12-4-3-10(14-2-1-7-21-14)8-13(12)19-15(20)18-11-5-6-17-9-11/h1-4,7-8,11,17H,5-6,9,16H2,(H2,18,19,20).
What are the key properties of 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea?
1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea has a molecular weight of 302.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea is sourced from PubChem (CID 89157853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).