1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea

C17H15FN4O3S — CID 9278323

IUPAC1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C17H15FN4O3S/c18-10-5-1-2-6-11(10)20-17(26)22-21-15(23)9-14-16(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,21,23)(H2,20,22,26)/t14-/m1/s1
InChIKeyWVZIASYCITYXJO-CQSZACIVSA-N
MW374.40 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea

1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea (PubChem CID 9278323) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
PubChem CID9278323
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C17H15FN4O3S/c18-10-5-1-2-6-11(10)20-17(26)22-21-15(23)9-14-16(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,21,23)(H2,20,22,26)/t14-/m1/s1
InChIKeyWVZIASYCITYXJO-CQSZACIVSA-N
XLogP1.93
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
CID 9037782
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
CID 9154710
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768951
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273964
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea (CID 9278323) is 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea is O=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The InChIKey is WVZIASYCITYXJO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c18-10-5-1-2-6-11(10)20-17(26)22-21-15(23)9-14-16(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,21,23)(H2,20,22,26)/t14-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea has a molecular weight of 374.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea is sourced from PubChem (CID 9278323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).