1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea

C15H15N3O3S — CID 8563698

IUPAC1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESC[C@@H]1Oc2ccc(NC(=S)NCc3ccco3)cc2NC1=O
InChIInChI=1S/C15H15N3O3S/c1-9-14(19)18-12-7-10(4-5-13(12)21-9)17-15(22)16-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H,18,19)(H2,16,17,22)/t9-/m0/s1
InChIKeyFNMGHTANLWCJMZ-VIFPVBQESA-N
MW317.37 g/mol
LogP2.49
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea

1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (PubChem CID 8563698) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
PubChem CID8563698
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
SMILESC[C@@H]1Oc2ccc(NC(=S)NCc3ccco3)cc2NC1=O
InChIInChI=1S/C15H15N3O3S/c1-9-14(19)18-12-7-10(4-5-13(12)21-9)17-15(22)16-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H,18,19)(H2,16,17,22)/t9-/m0/s1
InChIKeyFNMGHTANLWCJMZ-VIFPVBQESA-N
XLogP2.49
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
CID 8563670
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563794
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
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
N-(furan-2-ylmethyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068494
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
CID 19649192

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea (CID 8563698) is 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is C[C@@H]1Oc2ccc(NC(=S)NCc3ccco3)cc2NC1=O.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
The InChIKey is FNMGHTANLWCJMZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-14(19)18-12-7-10(4-5-13(12)21-9)17-15(22)16-8-11-3-2-6-20-11/h2-7,9H,8H2,1H3,(H,18,19)(H2,16,17,22)/t9-/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea?
1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea has a molecular weight of 317.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea is sourced from PubChem (CID 8563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).