1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea

C14H11N3O2S — CID 34883375

IUPAC1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
SMILESO=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2o1
InChIInChI=1S/C14H11N3O2S/c18-14-17-11-7-6-10(8-12(11)19-14)16-13(20)15-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H2,15,16,20)
InChIKeyRFTWRUKHCBCKOU-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea

1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea (PubChem CID 34883375) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
PubChem CID34883375
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
SMILESO=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2o1
InChIInChI=1S/C14H11N3O2S/c18-14-17-11-7-6-10(8-12(11)19-14)16-13(20)15-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H2,15,16,20)
InChIKeyRFTWRUKHCBCKOU-UHFFFAOYSA-N
XLogP2.93
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411881
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115179135
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 110608124
1-(3,4-dichlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 155113953
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
4-bromo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
CID 50797084
4-benzamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38468547
N-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-4-carboxamide
CID 110837964
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea?
The IUPAC name of 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea (CID 34883375) is 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea?
The canonical SMILES for 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea is O=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2o1.
What is the InChIKey of 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea?
The InChIKey is RFTWRUKHCBCKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14-17-11-7-6-10(8-12(11)19-14)16-13(20)15-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H2,15,16,20).
What are the key properties of 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea?
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea has a molecular weight of 285.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea is sourced from PubChem (CID 34883375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).