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

C13H16N4OS — CID 84593325

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)c1cccc(CNC(=O)Nc2ccsc2)n1
InChIInChI=1S/C13H16N4OS/c1-17(2)12-5-3-4-10(15-12)8-14-13(18)16-11-6-7-19-9-11/h3-7,9H,8H2,1-2H3,(H2,14,16,18)
InChIKeyPSRBNKLQDCJAQX-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.53
Rot. Bonds4

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

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea (PubChem CID 84593325) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea
PubChem CID84593325
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)c1cccc(CNC(=O)Nc2ccsc2)n1
InChIInChI=1S/C13H16N4OS/c1-17(2)12-5-3-4-10(15-12)8-14-13(18)16-11-6-7-19-9-11/h3-7,9H,8H2,1-2H3,(H2,14,16,18)
InChIKeyPSRBNKLQDCJAQX-UHFFFAOYSA-N
XLogP2.53
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.53
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-thiophen-3-ylurea?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea (CID 84593325) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea is CN(C)c1cccc(CNC(=O)Nc2ccsc2)n1.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea?
The InChIKey is PSRBNKLQDCJAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17(2)12-5-3-4-10(15-12)8-14-13(18)16-11-6-7-19-9-11/h3-7,9H,8H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-thiophen-3-ylurea has a molecular weight of 276.37 g/mol, XLogP of 2.53, 4 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-thiophen-3-ylurea is sourced from PubChem (CID 84593325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).