[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea

C14H10FN3OS — CID 28689369

IUPAC[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
SMILESNC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C14H10FN3OS/c15-9-3-1-2-8(6-9)13-18-11-7-10(17-14(16)20)4-5-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeySCNOVXICWGOVBJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.29
Rot. Bonds2

About [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea (PubChem CID 28689369) has the molecular formula C14H10FN3OS and a molecular weight of 287.32 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
PubChem CID28689369
Molecular FormulaC14H10FN3OS
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
SMILESNC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C14H10FN3OS/c15-9-3-1-2-8(6-9)13-18-11-7-10(17-14(16)20)4-5-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeySCNOVXICWGOVBJ-UHFFFAOYSA-N
XLogP3.29
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
CID 4714601
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
2,5-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126552
2,3-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1324915
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide;hydrate
CID 21211890
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
CID 174517894
2-(4-tert-butylphenoxy)-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 23960858
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 2268437

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea?
The IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea (CID 28689369) is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea.
What is the SMILES notation for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea?
The canonical SMILES for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea is NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea?
The InChIKey is SCNOVXICWGOVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS/c15-9-3-1-2-8(6-9)13-18-11-7-10(17-14(16)20)4-5-12(11)19-13/h1-7H,(H3,16,17,20).
What are the key properties of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea?
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea has a molecular weight of 287.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea is sourced from PubChem (CID 28689369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).