1-benzyl-1-methyl-3-pyridin-3-ylthiourea

C14H15N3S — CID 715564

IUPAC1-benzyl-1-methyl-3-pyridin-3-ylthiourea
SMILESCN(Cc1ccccc1)C(=S)Nc1cccnc1
InChIInChI=1S/C14H15N3S/c1-17(11-12-6-3-2-4-7-12)14(18)16-13-8-5-9-15-10-13/h2-10H,11H2,1H3,(H,16,18)
InChIKeyYLFAJUSVKHNKGA-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.91
Rot. Bonds3

About 1-benzyl-1-methyl-3-pyridin-3-ylthiourea

1-benzyl-1-methyl-3-pyridin-3-ylthiourea (PubChem CID 715564) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-pyridin-3-ylthiourea
PubChem CID715564
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-benzyl-1-methyl-3-pyridin-3-ylthiourea
SMILESCN(Cc1ccccc1)C(=S)Nc1cccnc1
InChIInChI=1S/C14H15N3S/c1-17(11-12-6-3-2-4-7-12)14(18)16-13-8-5-9-15-10-13/h2-10H,11H2,1H3,(H,16,18)
InChIKeyYLFAJUSVKHNKGA-UHFFFAOYSA-N
XLogP2.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.91
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 1-benzyl-1-methyl-3-pyridin-3-ylthiourea?
The IUPAC name of 1-benzyl-1-methyl-3-pyridin-3-ylthiourea (CID 715564) is 1-benzyl-1-methyl-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-benzyl-1-methyl-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-benzyl-1-methyl-3-pyridin-3-ylthiourea is CN(Cc1ccccc1)C(=S)Nc1cccnc1.
What is the InChIKey of 1-benzyl-1-methyl-3-pyridin-3-ylthiourea?
The InChIKey is YLFAJUSVKHNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(11-12-6-3-2-4-7-12)14(18)16-13-8-5-9-15-10-13/h2-10H,11H2,1H3,(H,16,18).
What are the key properties of 1-benzyl-1-methyl-3-pyridin-3-ylthiourea?
1-benzyl-1-methyl-3-pyridin-3-ylthiourea has a molecular weight of 257.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-pyridin-3-ylthiourea is sourced from PubChem (CID 715564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).