1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea

C17H22FN3OS — CID 60547328

IUPAC1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCN(CCCNC(=O)NCCc1cccs1)c1ccccc1F
InChIInChI=1S/C17H22FN3OS/c1-21(16-8-3-2-7-15(16)18)12-5-10-19-17(22)20-11-9-14-6-4-13-23-14/h2-4,6-8,13H,5,9-12H2,1H3,(H2,19,20,22)
InChIKeyCKRWQMRGZJVHFQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.26
Rot. Bonds8

About 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea

1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 60547328) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID60547328
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCN(CCCNC(=O)NCCc1cccs1)c1ccccc1F
InChIInChI=1S/C17H22FN3OS/c1-21(16-8-3-2-7-15(16)18)12-5-10-19-17(22)20-11-9-14-6-4-13-23-14/h2-4,6-8,13H,5,9-12H2,1H3,(H2,19,20,22)
InChIKeyCKRWQMRGZJVHFQ-UHFFFAOYSA-N
XLogP3.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258984
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
1-cyclopentyl-3-[3-(2-fluoro-N-methylanilino)propyl]urea
CID 60544274
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea
CID 60547300
2,3-difluoro-N-(2-thiophen-2-ylethyl)benzamide
CID 62649314
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944
2-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79036837
(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55953718
3-(2-fluorophenoxy)-N-(2-thiophen-2-ylethyl)propanamide
CID 78779605
3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 81498275
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
N-[(2R)-1-[3-(2-fluoro-N-methylanilino)propylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 94796085

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea (CID 60547328) is 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea is CN(CCCNC(=O)NCCc1cccs1)c1ccccc1F.
What is the InChIKey of 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is CKRWQMRGZJVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-21(16-8-3-2-7-15(16)18)12-5-10-19-17(22)20-11-9-14-6-4-13-23-14/h2-4,6-8,13H,5,9-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea?
1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 335.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60547328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).