3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide

C16H15N3OS — CID 62778782

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H15N3OS/c17-15(18)10-14(11-6-2-1-3-7-11)21-16-19-12-8-4-5-9-13(12)20-16/h1-9,14H,10H2,(H3,17,18)
InChIKeyXZJOHBYPURJLAY-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.99
Rot. Bonds5

About 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide

3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide (PubChem CID 62778782) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
PubChem CID62778782
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H15N3OS/c17-15(18)10-14(11-6-2-1-3-7-11)21-16-19-12-8-4-5-9-13(12)20-16/h1-9,14H,10H2,(H3,17,18)
InChIKeyXZJOHBYPURJLAY-UHFFFAOYSA-N
XLogP3.99
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
3-(1,3-benzoxazol-2-yl)-3-hydroxypropanimidamide
CID 174229965
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371399
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-3-phenylpropanimidamide
CID 107786058
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide (CID 62778782) is 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide is [H]/N=C(\N)CC(Sc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide?
The InChIKey is XZJOHBYPURJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-15(18)10-14(11-6-2-1-3-7-11)21-16-19-12-8-4-5-9-13(12)20-16/h1-9,14H,10H2,(H3,17,18).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide has a molecular weight of 297.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide is sourced from PubChem (CID 62778782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).