tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate

C16H24N2O3S — CID 171832388

IUPACtert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate
SMILESCSC(=O)N(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3S/c1-11-7-8-13(12(2)9-11)10-18(15(20)22-6)17-14(19)21-16(3,4)5/h7-9H,10H2,1-6H3,(H,17,19)
InChIKeyWPAYDXVMXKSTMM-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate

tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate (PubChem CID 171832388) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate
PubChem CID171832388
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate
SMILESCSC(=O)N(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3S/c1-11-7-8-13(12(2)9-11)10-18(15(20)22-6)17-14(19)21-16(3,4)5/h7-9H,10H2,1-6H3,(H,17,19)
InChIKeyWPAYDXVMXKSTMM-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
CID 170621647
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
tert-butyl (NZ)-N-[1-amino-2-(2,4-dimethylphenyl)ethylidene]carbamate
CID 82485646
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate (CID 171832388) is tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate is CSC(=O)N(Cc1ccc(C)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate?
The InChIKey is WPAYDXVMXKSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-7-8-13(12(2)9-11)10-18(15(20)22-6)17-14(19)21-16(3,4)5/h7-9H,10H2,1-6H3,(H,17,19).
What are the key properties of tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate?
tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate has a molecular weight of 324.45 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate is sourced from PubChem (CID 171832388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).