1,3-bis(pyridin-3-ylmethyl)thiourea

C13H14N4S — CID 688139

IUPAC1,3-bis(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C13H14N4S/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)
InChIKeyKWZKQWNJGMWSDK-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.64
Rot. Bonds4

About 1,3-bis(pyridin-3-ylmethyl)thiourea

1,3-bis(pyridin-3-ylmethyl)thiourea (PubChem CID 688139) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,3-bis(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1,3-bis(pyridin-3-ylmethyl)thiourea
PubChem CID688139
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1,3-bis(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C13H14N4S/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)
InChIKeyKWZKQWNJGMWSDK-UHFFFAOYSA-N
XLogP1.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,3-bis(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1,3-bis(pyridin-3-ylmethyl)thiourea (CID 688139) is 1,3-bis(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1,3-bis(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1,3-bis(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)NCc1cccnc1.
What is the InChIKey of 1,3-bis(pyridin-3-ylmethyl)thiourea?
The InChIKey is KWZKQWNJGMWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18).
What are the key properties of 1,3-bis(pyridin-3-ylmethyl)thiourea?
1,3-bis(pyridin-3-ylmethyl)thiourea has a molecular weight of 258.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 688139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).