1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea

C22H26FN3OS — CID 175355629

IUPAC1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESCN(C)C(CNC(=O)NCCc1cccc(F)c1)Cc1csc2ccccc12
InChIInChI=1S/C22H26FN3OS/c1-26(2)19(13-17-15-28-21-9-4-3-8-20(17)21)14-25-22(27)24-11-10-16-6-5-7-18(23)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyIQZKVQYOAHIEQT-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.05
Rot. Bonds8

About 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 175355629) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID175355629
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESCN(C)C(CNC(=O)NCCc1cccc(F)c1)Cc1csc2ccccc12
InChIInChI=1S/C22H26FN3OS/c1-26(2)19(13-17-15-28-21-9-4-3-8-20(17)21)14-25-22(27)24-11-10-16-6-5-7-18(23)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyIQZKVQYOAHIEQT-UHFFFAOYSA-N
XLogP4.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 175349535
1-(2,2-dimethoxyethyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108901254
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55787160
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
1-(1-benzothiophen-3-ylmethyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 166233157
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-benzothiophene-3-carboxamide
CID 32692271
1-[1-(1-benzothiophen-3-yl)propan-2-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 119106181
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
1-[2-(3-fluorophenyl)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36962482
1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea (CID 175355629) is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea is CN(C)C(CNC(=O)NCCc1cccc(F)c1)Cc1csc2ccccc12.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is IQZKVQYOAHIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-26(2)19(13-17-15-28-21-9-4-3-8-20(17)21)14-25-22(27)24-11-10-16-6-5-7-18(23)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea?
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 399.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 175355629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).