2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium

C15H22N3O3S+ — CID 8655481

IUPAC2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium
SMILESCOC(=O)[C@H]1CN(C(=S)NCC[NH+](C)C)c2ccccc2O1
InChIInChI=1S/C15H21N3O3S/c1-17(2)9-8-16-15(22)18-10-13(14(19)20-3)21-12-7-5-4-6-11(12)18/h4-7,13H,8-10H2,1-3H3,(H,16,22)/p+1/t13-/m1/s1
InChIKeyVOKWXILFUPLNNY-CYBMUJFWSA-O
MW324.43 g/mol
LogP-0.55
Rot. Bonds4

About 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium

2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium (PubChem CID 8655481) has the molecular formula C15H22N3O3S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium
PubChem CID8655481
Molecular FormulaC15H22N3O3S+
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium
SMILESCOC(=O)[C@H]1CN(C(=S)NCC[NH+](C)C)c2ccccc2O1
InChIInChI=1S/C15H21N3O3S/c1-17(2)9-8-16-15(22)18-10-13(14(19)20-3)21-12-7-5-4-6-11(12)18/h4-7,13H,8-10H2,1-3H3,(H,16,22)/p+1/t13-/m1/s1
InChIKeyVOKWXILFUPLNNY-CYBMUJFWSA-O
XLogP-0.55
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

methyl (2R)-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8655507
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
methyl (2S)-4-[2-[benzyl(ethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 36800405
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424
methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
methyl (2S)-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 95247536

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium (CID 8655481) is 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium is COC(=O)[C@H]1CN(C(=S)NCC[NH+](C)C)c2ccccc2O1.
What is the InChIKey of 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium?
The InChIKey is VOKWXILFUPLNNY-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H21N3O3S/c1-17(2)9-8-16-15(22)18-10-13(14(19)20-3)21-12-7-5-4-6-11(12)18/h4-7,13H,8-10H2,1-3H3,(H,16,22)/p+1/t13-/m1/s1.
What are the key properties of 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium?
2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium has a molecular weight of 324.43 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzoxazine-4-carbothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 8655481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).