1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea

C16H17N5O2S — CID 18584279

IUPAC1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
SMILESCc1ccnc(NC(=O)NCCCSc2nc3ccccc3o2)n1
InChIInChI=1S/C16H17N5O2S/c1-11-7-9-17-14(19-11)21-15(22)18-8-4-10-24-16-20-12-5-2-3-6-13(12)23-16/h2-3,5-7,9H,4,8,10H2,1H3,(H2,17,18,19,21,22)
InChIKeyWPJRKAWGPTYWIY-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea

1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea (PubChem CID 18584279) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
PubChem CID18584279
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
SMILESCc1ccnc(NC(=O)NCCCSc2nc3ccccc3o2)n1
InChIInChI=1S/C16H17N5O2S/c1-11-7-9-17-14(19-11)21-15(22)18-8-4-10-24-16-20-12-5-2-3-6-13(12)23-16/h2-3,5-7,9H,4,8,10H2,1H3,(H2,17,18,19,21,22)
InChIKeyWPJRKAWGPTYWIY-UHFFFAOYSA-N
XLogP3.23
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.23
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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Related Compounds

6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 134100741
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea (CID 18584279) is 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea is Cc1ccnc(NC(=O)NCCCSc2nc3ccccc3o2)n1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea?
The InChIKey is WPJRKAWGPTYWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-11-7-9-17-14(19-11)21-15(22)18-8-4-10-24-16-20-12-5-2-3-6-13(12)23-16/h2-3,5-7,9H,4,8,10H2,1H3,(H2,17,18,19,21,22).
What are the key properties of 1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea?
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea has a molecular weight of 343.41 g/mol, XLogP of 3.23, 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-(4-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 18584279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).