1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea

C15H15N5O2S — CID 7423832

IUPAC1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCCCSc1nc2ccccc2o1)Nc1ncccn1
InChIInChI=1S/C15H15N5O2S/c21-14(20-13-16-7-3-8-17-13)18-9-4-10-23-15-19-11-5-1-2-6-12(11)22-15/h1-3,5-8H,4,9-10H2,(H2,16,17,18,20,21)
InChIKeyCZBDNVCXSXVEQW-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.92
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea

1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea (PubChem CID 7423832) has the molecular formula C15H15N5O2S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea
PubChem CID7423832
Molecular FormulaC15H15N5O2S
Molecular Weight329.38 g/mol
Exact Mass329.09
IUPAC Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea
SMILESO=C(NCCCSc1nc2ccccc2o1)Nc1ncccn1
InChIInChI=1S/C15H15N5O2S/c21-14(20-13-16-7-3-8-17-13)18-9-4-10-23-15-19-11-5-1-2-6-12(11)22-15/h1-3,5-8H,4,9-10H2,(H2,16,17,18,20,21)
InChIKeyCZBDNVCXSXVEQW-UHFFFAOYSA-N
XLogP2.92
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea (CID 7423832) is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea is O=C(NCCCSc1nc2ccccc2o1)Nc1ncccn1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea?
The InChIKey is CZBDNVCXSXVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c21-14(20-13-16-7-3-8-17-13)18-9-4-10-23-15-19-11-5-1-2-6-12(11)22-15/h1-3,5-8H,4,9-10H2,(H2,16,17,18,20,21).
What are the key properties of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea?
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea has a molecular weight of 329.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 7423832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).