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

C18H19N3O2S — CID 8563670

IUPAC1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
SMILESC[C@@H]1Oc2ccc(NC(=S)NCCc3ccccc3)cc2NC1=O
InChIInChI=1S/C18H19N3O2S/c1-12-17(22)21-15-11-14(7-8-16(15)23-12)20-18(24)19-10-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyFKAPRYLGAYBYQT-LBPRGKRZSA-N
MW341.44 g/mol
LogP2.94
Rot. Bonds4

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

1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea (PubChem CID 8563670) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
PubChem CID8563670
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
SMILESC[C@@H]1Oc2ccc(NC(=S)NCCc3ccccc3)cc2NC1=O
InChIInChI=1S/C18H19N3O2S/c1-12-17(22)21-15-11-14(7-8-16(15)23-12)20-18(24)19-10-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyFKAPRYLGAYBYQT-LBPRGKRZSA-N
XLogP2.94
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.94
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-[(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-phenylurea
CID 41291616
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563794
1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]urea
CID 129366717
1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8563705
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea (CID 8563670) is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea is C[C@@H]1Oc2ccc(NC(=S)NCCc3ccccc3)cc2NC1=O.
What is the InChIKey of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is FKAPRYLGAYBYQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-17(22)21-15-11-14(7-8-16(15)23-12)20-18(24)19-10-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea?
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 341.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8563670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).