tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate

C15H25N5O2S — CID 139477788

IUPACtert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
SMILESCN(CCS/C(=N/N)N(N)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N5O2S/c1-15(2,3)22-14(21)19(4)10-11-23-13(18-16)20(17)12-8-6-5-7-9-12/h5-9H,10-11,16-17H2,1-4H3/b18-13+
InChIKeyRTTITCYFJZTLCA-QGOAFFKASA-N
MW339.47 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate

tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate (PubChem CID 139477788) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
PubChem CID139477788
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Nametert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
SMILESCN(CCS/C(=N/N)N(N)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N5O2S/c1-15(2,3)22-14(21)19(4)10-11-23-13(18-16)20(17)12-8-6-5-7-9-12/h5-9H,10-11,16-17H2,1-4H3/b18-13+
InChIKeyRTTITCYFJZTLCA-QGOAFFKASA-N
XLogP2.20
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
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tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
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tert-butyl N-ethenyl-N-[2-(N-methylanilino)ethyl]carbamate
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tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate
CID 158220484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate (CID 139477788) is tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate is CN(CCS/C(=N/N)N(N)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate?
The InChIKey is RTTITCYFJZTLCA-QGOAFFKASA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-15(2,3)22-14(21)19(4)10-11-23-13(18-16)20(17)12-8-6-5-7-9-12/h5-9H,10-11,16-17H2,1-4H3/b18-13+.
What are the key properties of tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate?
tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate has a molecular weight of 339.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate is sourced from PubChem (CID 139477788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).