1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea

C12H19N3OS — CID 117235910

IUPAC1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC1CCCCNC1
InChIInChI=1S/C12H19N3OS/c16-12(14-9-11-5-3-7-17-11)15-10-4-1-2-6-13-8-10/h3,5,7,10,13H,1-2,4,6,8-9H2,(H2,14,15,16)
InChIKeyWQXBBJAXTKWUOQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.69
Rot. Bonds3

About 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea

1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 117235910) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID117235910
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC1CCCCNC1
InChIInChI=1S/C12H19N3OS/c16-12(14-9-11-5-3-7-17-11)15-10-4-1-2-6-13-8-10/h3,5,7,10,13H,1-2,4,6,8-9H2,(H2,14,15,16)
InChIKeyWQXBBJAXTKWUOQ-UHFFFAOYSA-N
XLogP1.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 81123819
1-(furan-2-ylmethyl)-3-piperidin-3-ylurea
CID 117235907
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
2-(cyclohexylamino)-2-sulfanylidene-N-(thiophen-2-ylmethyl)acetamide
CID 3274426
2-cyclohexyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61195980
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
1-[(2-fluorophenyl)methyl]-3-pyrrolidin-3-ylurea
CID 117235493
1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea
CID 122276524

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea (CID 117235910) is 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NC1CCCCNC1.
What is the InChIKey of 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is WQXBBJAXTKWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c16-12(14-9-11-5-3-7-17-11)15-10-4-1-2-6-13-8-10/h3,5,7,10,13H,1-2,4,6,8-9H2,(H2,14,15,16).
What are the key properties of 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea?
1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 253.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 117235910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).