1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea

C15H14N6S2 — CID 57078474

IUPAC1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea
SMILESS=C(NCCc1ncccn1)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C15H14N6S2/c22-14(19-8-4-13-17-6-2-7-18-13)21-15-20-12(10-23-15)11-3-1-5-16-9-11/h1-3,5-7,9-10H,4,8H2,(H2,19,20,21,22)
InChIKeyXUIXTGRTBPNFBL-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.52
Rot. Bonds5

About 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea

1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea (PubChem CID 57078474) has the molecular formula C15H14N6S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea
PubChem CID57078474
Molecular FormulaC15H14N6S2
Molecular Weight342.45 g/mol
Exact Mass342.07
IUPAC Name1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea
SMILESS=C(NCCc1ncccn1)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C15H14N6S2/c22-14(19-8-4-13-17-6-2-7-18-13)21-15-20-12(10-23-15)11-3-1-5-16-9-11/h1-3,5-7,9-10H,4,8H2,(H2,19,20,21,22)
InChIKeyXUIXTGRTBPNFBL-UHFFFAOYSA-N
XLogP2.52
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea?
The IUPAC name of 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea (CID 57078474) is 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea?
The canonical SMILES for 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea is S=C(NCCc1ncccn1)Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea?
The InChIKey is XUIXTGRTBPNFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S2/c22-14(19-8-4-13-17-6-2-7-18-13)21-15-20-12(10-23-15)11-3-1-5-16-9-11/h1-3,5-7,9-10H,4,8H2,(H2,19,20,21,22).
What are the key properties of 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea?
1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea has a molecular weight of 342.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(2-pyrimidin-2-ylethyl)thiourea is sourced from PubChem (CID 57078474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).