tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate

C20H24N2O3S — CID 9072686

IUPACtert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCSc1cccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)21-13-14-8-10-15(11-9-14)18(23)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyNVCJBKJIFNBBQY-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 9072686) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID9072686
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nametert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCSc1cccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)21-13-14-8-10-15(11-9-14)18(23)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyNVCJBKJIFNBBQY-UHFFFAOYSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
N-(3-methylsulfanylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 8761868
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 9072686) is tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate is CSc1cccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is NVCJBKJIFNBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)21-13-14-8-10-15(11-9-14)18(23)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 372.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 9072686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).