1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea

C14H16N4S — CID 3001124

IUPAC1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccn2)nc1
InChIInChI=1S/C14H16N4S/c1-11-5-6-13(17-10-11)18-14(19)16-9-7-12-4-2-3-8-15-12/h2-6,8,10H,7,9H2,1H3,(H2,16,17,18,19)
InChIKeyNDQKCHYSWLGKCU-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.31
Rot. Bonds4

About 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 3001124) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID3001124
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccccn2)nc1
InChIInChI=1S/C14H16N4S/c1-11-5-6-13(17-10-11)18-14(19)16-9-7-12-4-2-3-8-15-12/h2-6,8,10H,7,9H2,1H3,(H2,16,17,18,19)
InChIKeyNDQKCHYSWLGKCU-UHFFFAOYSA-N
XLogP2.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.31
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-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 3001124) is 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea is Cc1ccc(NC(=S)NCCc2ccccn2)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is NDQKCHYSWLGKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-11-5-6-13(17-10-11)18-14(19)16-9-7-12-4-2-3-8-15-12/h2-6,8,10H,7,9H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 272.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 3001124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).