1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea

C16H13N3O2S — CID 15983490

IUPAC1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2noc3ccccc23)cc1
InChIInChI=1S/C16H13N3O2S/c1-10(20)11-6-8-12(9-7-11)17-16(22)18-15-13-4-2-3-5-14(13)21-19-15/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyFQGRJPUEEKYJJJ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea

1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea (PubChem CID 15983490) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
PubChem CID15983490
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2noc3ccccc23)cc1
InChIInChI=1S/C16H13N3O2S/c1-10(20)11-6-8-12(9-7-11)17-16(22)18-15-13-4-2-3-5-14(13)21-19-15/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyFQGRJPUEEKYJJJ-UHFFFAOYSA-N
XLogP3.84
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
CID 126458830
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
1-(4-acetylphenyl)-3-[4-(1H-benzimidazol-2-yl)phenyl]thiourea
CID 2393320
[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059169
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea (CID 15983490) is 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea is CC(=O)c1ccc(NC(=S)Nc2noc3ccccc23)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea?
The InChIKey is FQGRJPUEEKYJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10(20)11-6-8-12(9-7-11)17-16(22)18-15-13-4-2-3-5-14(13)21-19-15/h2-9H,1H3,(H2,17,18,19,22).
What are the key properties of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea?
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea has a molecular weight of 311.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea is sourced from PubChem (CID 15983490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).