3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea

C16H19N3S — CID 2477775

IUPAC3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCN(Cc1ccncc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H19N3S/c1-2-19(13-15-8-10-17-11-9-15)16(20)18-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,18,20)
InChIKeyXPUZNKWUFUASQE-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.98
Rot. Bonds5

About 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea

3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2477775) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2477775
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCN(Cc1ccncc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H19N3S/c1-2-19(13-15-8-10-17-11-9-15)16(20)18-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,18,20)
InChIKeyXPUZNKWUFUASQE-UHFFFAOYSA-N
XLogP2.98
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea (CID 2477775) is 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea is CCN(Cc1ccncc1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is XPUZNKWUFUASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-2-19(13-15-8-10-17-11-9-15)16(20)18-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,18,20).
What are the key properties of 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 285.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2477775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).