1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea

C15H17N3S — CID 2726729

IUPAC1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19)
InChIKeyDSMRJWBOXYJVMG-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.59
Rot. Bonds4

About 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea

1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2726729) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2726729
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19)
InChIKeyDSMRJWBOXYJVMG-UHFFFAOYSA-N
XLogP2.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.59
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-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea (CID 2726729) is 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea is CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is DSMRJWBOXYJVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19).
What are the key properties of 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2726729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).