1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea

C17H16FN3O2S — CID 8563794

IUPAC1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1F
InChIInChI=1S/C17H16FN3O2S/c1-9-3-4-11(7-13(9)18)19-17(24)20-12-5-6-15-14(8-12)21-16(22)10(2)23-15/h3-8,10H,1-2H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1
InChIKeyVUYMLDGMPIAFBG-SNVBAGLBSA-N
MW345.40 g/mol
LogP3.66
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea

1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (PubChem CID 8563794) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
PubChem CID8563794
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1F
InChIInChI=1S/C17H16FN3O2S/c1-9-3-4-11(7-13(9)18)19-17(24)20-12-5-6-15-14(8-12)21-16(22)10(2)23-15/h3-8,10H,1-2H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1
InChIKeyVUYMLDGMPIAFBG-SNVBAGLBSA-N
XLogP3.66
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.66
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-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563768
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
CID 8563670
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563698
1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8563705
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 46616611
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (CID 8563794) is 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is Cc1ccc(NC(=S)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The InChIKey is VUYMLDGMPIAFBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-9-3-4-11(7-13(9)18)19-17(24)20-12-5-6-15-14(8-12)21-16(22)10(2)23-15/h3-8,10H,1-2H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea has a molecular weight of 345.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is sourced from PubChem (CID 8563794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).