1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C16H27N3O2S — CID 111454012

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCC(CO)C(C)NC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C16H27N3O2S/c1-12(11-20)13(2)18-16(21)17-10-14(15-6-5-9-22-15)19-7-3-4-8-19/h5-6,9,12-14,20H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyHABPKIQMXLLZBB-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.20
Rot. Bonds7

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 111454012) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID111454012
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCC(CO)C(C)NC(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C16H27N3O2S/c1-12(11-20)13(2)18-16(21)17-10-14(15-6-5-9-22-15)19-7-3-4-8-19/h5-6,9,12-14,20H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyHABPKIQMXLLZBB-UHFFFAOYSA-N
XLogP2.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 111454012) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is CC(CO)C(C)NC(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is HABPKIQMXLLZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(11-20)13(2)18-16(21)17-10-14(15-6-5-9-22-15)19-7-3-4-8-19/h5-6,9,12-14,20H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 325.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 111454012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).