tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate

C14H19N3O3S — CID 166498705

IUPACtert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
SMILESCS/C(=N\C(=O)OC(C)(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-12(21-4)16-11(18)15-10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,15,16,17,18,19)
InChIKeyTVSXQGYTNVVLTF-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate

tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate (PubChem CID 166498705) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
PubChem CID166498705
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nametert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
SMILESCS/C(=N\C(=O)OC(C)(C)C)NC(=O)Nc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-12(21-4)16-11(18)15-10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,15,16,17,18,19)
InChIKeyTVSXQGYTNVVLTF-UHFFFAOYSA-N
XLogP3.46
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
methyl N'-(dimethylcarbamoyl)-N-(phenylcarbamoyl)carbamimidothioate
CID 54294265
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate
CID 58986302
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate
CID 70602946
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
methyl N'-[4-(dimethylamino)-4-oxobut-2-ynyl]-N-(phenylcarbamoyl)carbamimidothioate
CID 54543686
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate (CID 166498705) is tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate is CS/C(=N\C(=O)OC(C)(C)C)NC(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate?
The InChIKey is TVSXQGYTNVVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-12(21-4)16-11(18)15-10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,15,16,17,18,19).
What are the key properties of tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate?
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate has a molecular weight of 309.39 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate is sourced from PubChem (CID 166498705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).