tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate

C16H25N3O2S — CID 139702561

IUPACtert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate
SMILESCCS/C(N)=N\c1cccc(CNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25N3O2S/c1-6-22-14(17)19-13-9-7-8-12(11(13)2)10-18-15(20)21-16(3,4)5/h7-9H,6,10H2,1-5H3,(H2,17,19)(H,18,20)
InChIKeyNZMJOWIZTMZZEL-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate (PubChem CID 139702561) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate
PubChem CID139702561
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate
SMILESCCS/C(N)=N\c1cccc(CNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25N3O2S/c1-6-22-14(17)19-13-9-7-8-12(11(13)2)10-18-15(20)21-16(3,4)5/h7-9H,6,10H2,1-5H3,(H2,17,19)(H,18,20)
InChIKeyNZMJOWIZTMZZEL-UHFFFAOYSA-N
XLogP3.72
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.72
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 N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
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2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
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tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
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tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
CID 165353198
tert-butyl N-[(2-ethyl-4-ethylsulfanylphenyl)methyl]carbamate
CID 134320057
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate (CID 139702561) is tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate is CCS/C(N)=N\c1cccc(CNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate?
The InChIKey is NZMJOWIZTMZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-6-22-14(17)19-13-9-7-8-12(11(13)2)10-18-15(20)21-16(3,4)5/h7-9H,6,10H2,1-5H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate has a molecular weight of 323.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 139702561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).