1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea

C13H17N5OS2 — CID 18584299

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1cc(C)nc(SCCCNC(=O)Nc2nccs2)n1
InChIInChI=1S/C13H17N5OS2/c1-9-8-10(2)17-13(16-9)20-6-3-4-14-11(19)18-12-15-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,18,19)
InChIKeyFOJRMNLSHSPXCZ-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.85
Rot. Bonds6

About 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea

1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 18584299) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID18584299
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1cc(C)nc(SCCCNC(=O)Nc2nccs2)n1
InChIInChI=1S/C13H17N5OS2/c1-9-8-10(2)17-13(16-9)20-6-3-4-14-11(19)18-12-15-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,18,19)
InChIKeyFOJRMNLSHSPXCZ-UHFFFAOYSA-N
XLogP2.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea (CID 18584299) is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea is Cc1cc(C)nc(SCCCNC(=O)Nc2nccs2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is FOJRMNLSHSPXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-9-8-10(2)17-13(16-9)20-6-3-4-14-11(19)18-12-15-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,18,19).
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 323.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 18584299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).