tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate

C23H26ClN3O3S2 — CID 11179377

IUPACtert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
SMILESCC1Oc2ccc(CN(C(=O)OC(C)(C)C)C(=S)NCc3ccc(Cl)cc3)cc2NC1=S
InChIInChI=1S/C23H26ClN3O3S2/c1-14-20(31)26-18-11-16(7-10-19(18)29-14)13-27(22(28)30-23(2,3)4)21(32)25-12-15-5-8-17(24)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyCRQFNZUVNIIJSJ-UHFFFAOYSA-N
MW492.07 g/mol
LogP5.67
Rot. Bonds4

About tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate

tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate (PubChem CID 11179377) has the molecular formula C23H26ClN3O3S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
PubChem CID11179377
Molecular FormulaC23H26ClN3O3S2
Molecular Weight492.07 g/mol
Exact Mass491.11
IUPAC Nametert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
SMILESCC1Oc2ccc(CN(C(=O)OC(C)(C)C)C(=S)NCc3ccc(Cl)cc3)cc2NC1=S
InChIInChI=1S/C23H26ClN3O3S2/c1-14-20(31)26-18-11-16(7-10-19(18)29-14)13-27(22(28)30-23(2,3)4)21(32)25-12-15-5-8-17(24)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyCRQFNZUVNIIJSJ-UHFFFAOYSA-N
XLogP5.67
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.07
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 22597506
tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
CID 22385651
tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
CID 22623214
6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716755
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea
CID 88558790
tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate
CID 86658800
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate (CID 11179377) is tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate is CC1Oc2ccc(CN(C(=O)OC(C)(C)C)C(=S)NCc3ccc(Cl)cc3)cc2NC1=S.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The InChIKey is CRQFNZUVNIIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S2/c1-14-20(31)26-18-11-16(7-10-19(18)29-14)13-27(22(28)30-23(2,3)4)21(32)25-12-15-5-8-17(24)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,25,32)(H,26,31).
What are the key properties of tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate has a molecular weight of 492.07 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate is sourced from PubChem (CID 11179377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).