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

C17H16FN3O2S — CID 8563768

IUPAC1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESC[C@H]1Oc2ccc(NC(=S)NCc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C17H16FN3O2S/c1-10-16(22)21-14-8-13(6-7-15(14)23-10)20-17(24)19-9-11-2-4-12(18)5-3-11/h2-8,10H,9H2,1H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1
InChIKeyVNNVWLBHHZMZMQ-SNVBAGLBSA-N
MW345.40 g/mol
LogP3.03
Rot. Bonds3

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

1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (PubChem CID 8563768) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
PubChem CID8563768
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESC[C@H]1Oc2ccc(NC(=S)NCc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C17H16FN3O2S/c1-10-16(22)21-14-8-13(6-7-15(14)23-10)20-17(24)19-9-11-2-4-12(18)5-3-11/h2-8,10H,9H2,1H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1
InChIKeyVNNVWLBHHZMZMQ-SNVBAGLBSA-N
XLogP3.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.03
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-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563698
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563794
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
CID 8563670
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
4-fluoro-N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]benzamide
CID 46674146
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076
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
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (CID 8563768) is 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is C[C@H]1Oc2ccc(NC(=S)NCc3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The InChIKey is VNNVWLBHHZMZMQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-10-16(22)21-14-8-13(6-7-15(14)23-10)20-17(24)19-9-11-2-4-12(18)5-3-11/h2-8,10H,9H2,1H3,(H,21,22)(H2,19,20,24)/t10-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea has a molecular weight of 345.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is sourced from PubChem (CID 8563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).