1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea

C17H21FN4O3S — CID 47050503

IUPAC1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea
SMILESCCN(CC)C(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)c1ccsc1
InChIInChI=1S/C17H21FN4O3S/c1-3-21(4-2)16(12-7-8-26-11-12)10-19-17(23)20-15-9-13(22(24)25)5-6-14(15)18/h5-9,11,16H,3-4,10H2,1-2H3,(H2,19,20,23)
InChIKeyCLEGDSPROWVTAM-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea (PubChem CID 47050503) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea
PubChem CID47050503
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea
SMILESCCN(CC)C(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)c1ccsc1
InChIInChI=1S/C17H21FN4O3S/c1-3-21(4-2)16(12-7-8-26-11-12)10-19-17(23)20-15-9-13(22(24)25)5-6-14(15)18/h5-9,11,16H,3-4,10H2,1-2H3,(H2,19,20,23)
InChIKeyCLEGDSPROWVTAM-UHFFFAOYSA-N
XLogP4.00
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
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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Related Compounds

(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60567757
1-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-fluoro-4-methoxyphenyl)urea
CID 51953945
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
CID 30856514
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177625
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90496686
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 16931095
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea?
The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea (CID 47050503) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea?
The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea is CCN(CC)C(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)c1ccsc1.
What is the InChIKey of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea?
The InChIKey is CLEGDSPROWVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-3-21(4-2)16(12-7-8-26-11-12)10-19-17(23)20-15-9-13(22(24)25)5-6-14(15)18/h5-9,11,16H,3-4,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea?
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea has a molecular weight of 380.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea is sourced from PubChem (CID 47050503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).