1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea

C13H19N3O2S — CID 47248756

IUPAC1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
SMILESO=C(NCCc1ccsc1)NC1CCCCNC1=O
InChIInChI=1S/C13H19N3O2S/c17-12-11(3-1-2-6-14-12)16-13(18)15-7-4-10-5-8-19-9-10/h5,8-9,11H,1-4,6-7H2,(H,14,17)(H2,15,16,18)
InChIKeyNJYMXADIRPKZLH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.26
Rot. Bonds4

About 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea

1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea (PubChem CID 47248756) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
PubChem CID47248756
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
SMILESO=C(NCCc1ccsc1)NC1CCCCNC1=O
InChIInChI=1S/C13H19N3O2S/c17-12-11(3-1-2-6-14-12)16-13(18)15-7-4-10-5-8-19-9-10/h5,8-9,11H,1-4,6-7H2,(H,14,17)(H2,15,16,18)
InChIKeyNJYMXADIRPKZLH-UHFFFAOYSA-N
XLogP1.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 51083748
2-(2-thiophen-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64816532
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
cis-(1R,3S)-3-(2-thiophen-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319451
3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
CID 54953284
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
(2S)-N-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxamide
CID 61474678
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
1-(1-oxaspiro[4.5]decan-4-yl)-3-(2-thiophen-3-ylethyl)urea
CID 138022543
1-[2-(dimethylamino)ethyl]-3-[(3R)-2-oxopiperidin-3-yl]-1-(thiophen-3-ylmethyl)urea
CID 125436471
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea (CID 47248756) is 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea is O=C(NCCc1ccsc1)NC1CCCCNC1=O.
What is the InChIKey of 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea?
The InChIKey is NJYMXADIRPKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-12-11(3-1-2-6-14-12)16-13(18)15-7-4-10-5-8-19-9-10/h5,8-9,11H,1-4,6-7H2,(H,14,17)(H2,15,16,18).
What are the key properties of 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea?
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 281.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 47248756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).