1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea

C18H22N4O3S — CID 3319384

IUPAC1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H22N4O3S/c1-13(17(16-5-4-12-26-16)21-10-2-3-11-21)19-18(23)20-14-6-8-15(9-7-14)22(24)25/h4-9,12-13,17H,2-3,10-11H2,1H3,(H2,19,20,23)
InChIKeyNQILPIQPLYPTRC-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.00
Rot. Bonds6

About 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea

1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea (PubChem CID 3319384) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
PubChem CID3319384
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1
InChIInChI=1S/C18H22N4O3S/c1-13(17(16-5-4-12-26-16)21-10-2-3-11-21)19-18(23)20-14-6-8-15(9-7-14)22(24)25/h4-9,12-13,17H,2-3,10-11H2,1H3,(H2,19,20,23)
InChIKeyNQILPIQPLYPTRC-UHFFFAOYSA-N
XLogP4.00
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea (CID 3319384) is 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea is CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
The InChIKey is NQILPIQPLYPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(17(16-5-4-12-26-16)21-10-2-3-11-21)19-18(23)20-14-6-8-15(9-7-14)22(24)25/h4-9,12-13,17H,2-3,10-11H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea?
1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea has a molecular weight of 374.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 3319384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).