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

C17H25N4O3S+ — CID 8563705

IUPAC1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESC[C@H]1Oc2ccc(NC(=S)NCCC[NH+]3CCOCC3)cc2NC1=O
InChIInChI=1S/C17H24N4O3S/c1-12-16(22)20-14-11-13(3-4-15(14)24-12)19-17(25)18-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)(H2,18,19,25)/p+1/t12-/m1/s1
InChIKeyXBVLVHMKZIWUKR-GFCCVEGCSA-O
MW365.48 g/mol
LogP-0.00
Rot. Bonds5

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

1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8563705) has the molecular formula C17H25N4O3S+ and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8563705
Molecular FormulaC17H25N4O3S+
Molecular Weight365.48 g/mol
Exact Mass365.16
IUPAC Name1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESC[C@H]1Oc2ccc(NC(=S)NCCC[NH+]3CCOCC3)cc2NC1=O
InChIInChI=1S/C17H24N4O3S/c1-12-16(22)20-14-11-13(3-4-15(14)24-12)19-17(25)18-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)(H2,18,19,25)/p+1/t12-/m1/s1
InChIKeyXBVLVHMKZIWUKR-GFCCVEGCSA-O
XLogP-0.00
TPSA76.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[(4-fluorophenyl)methyl]-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563768
1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563698
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
6-(carbamoylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)hexanamide
CID 18164565
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8563705) is 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is C[C@H]1Oc2ccc(NC(=S)NCCC[NH+]3CCOCC3)cc2NC1=O.
What is the InChIKey of 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is XBVLVHMKZIWUKR-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H24N4O3S/c1-12-16(22)20-14-11-13(3-4-15(14)24-12)19-17(25)18-5-2-6-21-7-9-23-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)(H2,18,19,25)/p+1/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 365.48 g/mol, XLogP of -0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8563705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).