1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea

C20H25N3OS2 — CID 175349535

IUPAC1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCN(C)C(CNC(=O)NCCc1cccs1)Cc1csc2ccccc12
InChIInChI=1S/C20H25N3OS2/c1-23(2)16(12-15-14-26-19-8-4-3-7-18(15)19)13-22-20(24)21-10-9-17-6-5-11-25-17/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H2,21,22,24)
InChIKeyAEGCIAGNIMAPKJ-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.98
Rot. Bonds8

About 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 175349535) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID175349535
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCN(C)C(CNC(=O)NCCc1cccs1)Cc1csc2ccccc12
InChIInChI=1S/C20H25N3OS2/c1-23(2)16(12-15-14-26-19-8-4-3-7-18(15)19)13-22-20(24)21-10-9-17-6-5-11-25-17/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H2,21,22,24)
InChIKeyAEGCIAGNIMAPKJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 175355629
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 175356195
1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135214090
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218687
1-(2-hydroxypentyl)-3-(2-thiophen-2-ylethyl)urea
CID 111120759
1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 60547328
N-(1-benzothiophen-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 60704292
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
CID 87003268
2-[ethyl(methyl)amino]-N-(2-thiophen-2-ylethyl)butanamide
CID 131916129
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
1-[1-(1-benzothiophen-3-yl)propan-2-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 119106181
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
CID 112837876

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea (CID 175349535) is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea is CN(C)C(CNC(=O)NCCc1cccs1)Cc1csc2ccccc12.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is AEGCIAGNIMAPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-23(2)16(12-15-14-26-19-8-4-3-7-18(15)19)13-22-20(24)21-10-9-17-6-5-11-25-17/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea?
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 387.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 175349535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).