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

C17H15ClN4O3S — CID 9317377

IUPAC1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O3S/c18-10-5-7-11(8-6-10)19-17(26)22-21-15(23)9-14-16(24)20-12-3-1-2-4-13(12)25-14/h1-8,14H,9H2,(H,20,24)(H,21,23)(H2,19,22,26)/t14-/m0/s1
InChIKeyMCIRAESTSPNCKH-AWEZNQCLSA-N
MW390.85 g/mol
LogP2.45
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea (PubChem CID 9317377) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
PubChem CID9317377
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O3S/c18-10-5-7-11(8-6-10)19-17(26)22-21-15(23)9-14-16(24)20-12-3-1-2-4-13(12)25-14/h1-8,14H,9H2,(H,20,24)(H,21,23)(H2,19,22,26)/t14-/m0/s1
InChIKeyMCIRAESTSPNCKH-AWEZNQCLSA-N
XLogP2.45
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.45
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'}

Analyze 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278323
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
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-[4-(methylsulfamoyl)phenyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9188498
2-(4-chlorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]acetamide
CID 110404332
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
CID 9154710
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881642

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea (CID 9317377) is 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea is O=C(C[C@@H]1Oc2ccccc2NC1=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
The InChIKey is MCIRAESTSPNCKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-10-5-7-11(8-6-10)19-17(26)22-21-15(23)9-14-16(24)20-12-3-1-2-4-13(12)25-14/h1-8,14H,9H2,(H,20,24)(H,21,23)(H2,19,22,26)/t14-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea has a molecular weight of 390.85 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea is sourced from PubChem (CID 9317377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).