1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea

C16H22N4OS — CID 84589903

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCc1cccc(N(C)C)n1)c1cccs1
InChIInChI=1S/C16H22N4OS/c1-4-13(14-8-6-10-22-14)19-16(21)17-11-12-7-5-9-15(18-12)20(2)3/h5-10,13H,4,11H2,1-3H3,(H2,17,19,21)
InChIKeyYLXSWCZXGMEQSQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.16
Rot. Bonds6

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea (PubChem CID 84589903) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea
PubChem CID84589903
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCc1cccc(N(C)C)n1)c1cccs1
InChIInChI=1S/C16H22N4OS/c1-4-13(14-8-6-10-22-14)19-16(21)17-11-12-7-5-9-15(18-12)20(2)3/h5-10,13H,4,11H2,1-3H3,(H2,17,19,21)
InChIKeyYLXSWCZXGMEQSQ-UHFFFAOYSA-N
XLogP3.16
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea (CID 84589903) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea is CCC(NC(=O)NCc1cccc(N(C)C)n1)c1cccs1.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea?
The InChIKey is YLXSWCZXGMEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-13(14-8-6-10-22-14)19-16(21)17-11-12-7-5-9-15(18-12)20(2)3/h5-10,13H,4,11H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea has a molecular weight of 318.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 84589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).