1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea

C11H12N4S2 — CID 3001095

IUPAC1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1nccs1
InChIInChI=1S/C11H12N4S2/c16-10(15-11-14-7-8-17-11)13-6-4-9-3-1-2-5-12-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15,16)
InChIKeyXNZLMIJCCHZKKA-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.07
Rot. Bonds4

About 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea

1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001095) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001095
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1nccs1
InChIInChI=1S/C11H12N4S2/c16-10(15-11-14-7-8-17-11)13-6-4-9-3-1-2-5-12-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15,16)
InChIKeyXNZLMIJCCHZKKA-UHFFFAOYSA-N
XLogP2.07
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea (CID 3001095) is 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCc1ccccn1)Nc1nccs1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is XNZLMIJCCHZKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c16-10(15-11-14-7-8-17-11)13-6-4-9-3-1-2-5-12-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15,16).
What are the key properties of 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 264.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).