tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate

C17H24N4O4S — CID 84554050

IUPACtert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
SMILESCN1C(=O)COc2ccc(NC(=S)NCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C17H24N4O4S/c1-17(2,3)25-16(23)19-8-7-18-15(26)20-11-5-6-13-12(9-11)21(4)14(22)10-24-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H2,18,20,26)
InChIKeyVZDWJTGRPHPJAA-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate (PubChem CID 84554050) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
PubChem CID84554050
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Nametert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
SMILESCN1C(=O)COc2ccc(NC(=S)NCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C17H24N4O4S/c1-17(2,3)25-16(23)19-8-7-18-15(26)20-11-5-6-13-12(9-11)21(4)14(22)10-24-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H2,18,20,26)
InChIKeyVZDWJTGRPHPJAA-UHFFFAOYSA-N
XLogP1.85
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84551855
1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 125130737
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420
N-(3,4-dimethylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770445
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate (CID 84554050) is tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate is CN1C(=O)COc2ccc(NC(=S)NCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate?
The InChIKey is VZDWJTGRPHPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-17(2,3)25-16(23)19-8-7-18-15(26)20-11-5-6-13-12(9-11)21(4)14(22)10-24-13/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H2,18,20,26).
What are the key properties of tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate has a molecular weight of 380.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84554050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).