tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate

C16H24N4O3S — CID 162421351

IUPACtert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
SMILESCN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-20(14(17)24)11-13(21)19(4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,24)(H,18,22)
InChIKeyWQYIEHMIDLPPFS-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate

tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate (PubChem CID 162421351) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
PubChem CID162421351
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
SMILESCN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-20(14(17)24)11-13(21)19(4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,24)(H,18,22)
InChIKeyWQYIEHMIDLPPFS-UHFFFAOYSA-N
XLogP1.63
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
CID 122395708
3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137
tert-butyl N-[[2-[benzyl(methylamino)amino]-2-oxoethyl]-(2-methylpropyl)amino]carbamate
CID 142216016
(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
CID 18651118
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate?
The IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate (CID 162421351) is tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate is CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C(N)=S.
What is the InChIKey of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate?
The InChIKey is WQYIEHMIDLPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-20(14(17)24)11-13(21)19(4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,24)(H,18,22).
What are the key properties of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate?
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate has a molecular weight of 352.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate is sourced from PubChem (CID 162421351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).