3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide

C16H15N3OS — CID 61033215

IUPAC3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C16H15N3OS/c17-15(21)10-11-19(12-6-2-1-3-7-12)16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H2,17,21)
InChIKeyINTGZLBLYYOROH-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.64
Rot. Bonds5

About 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide

3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide (PubChem CID 61033215) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide
PubChem CID61033215
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C16H15N3OS/c17-15(21)10-11-19(12-6-2-1-3-7-12)16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H2,17,21)
InChIKeyINTGZLBLYYOROH-UHFFFAOYSA-N
XLogP3.64
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-N-phenyl-1,3-benzoxazol-2-amine
CID 57475909
N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195
3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide
CID 60875664
N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine
CID 61033078
2-[1,3-benzoxazol-2-yl(benzyl)amino]ethanol
CID 60979792
3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide
CID 65208977
N,N-bis(prop-2-enyl)-1,3-benzoxazol-2-amine
CID 44603809
3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile
CID 79881652
3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
CID 79713421
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
CID 63337071
3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide
CID 136973109

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide?
The IUPAC name of 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide (CID 61033215) is 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide is NC(=S)CCN(c1ccccc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide?
The InChIKey is INTGZLBLYYOROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-15(21)10-11-19(12-6-2-1-3-7-12)16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H2,17,21).
What are the key properties of 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide?
3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide has a molecular weight of 297.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide is sourced from PubChem (CID 61033215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).