ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate

C12H18N4O2S — CID 54564040

IUPACethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate
SMILES[H]/N=C(/CCSCc1ccccn1)N(N)C(=O)OCC
InChIInChI=1S/C12H18N4O2S/c1-2-18-12(17)16(14)11(13)6-8-19-9-10-5-3-4-7-15-10/h3-5,7,13H,2,6,8-9,14H2,1H3/b13-11-
InChIKeyZSOXFALXLHJJJQ-QBFSEMIESA-N
MW282.37 g/mol
LogP2.01
Rot. Bonds6

About ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate

ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate (PubChem CID 54564040) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate
PubChem CID54564040
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nameethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate
SMILES[H]/N=C(/CCSCc1ccccn1)N(N)C(=O)OCC
InChIInChI=1S/C12H18N4O2S/c1-2-18-12(17)16(14)11(13)6-8-19-9-10-5-3-4-7-15-10/h3-5,7,13H,2,6,8-9,14H2,1H3/b13-11-
InChIKeyZSOXFALXLHJJJQ-QBFSEMIESA-N
XLogP2.01
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10398724
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ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
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N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
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N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
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CID 20515955
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377

Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate?
The IUPAC name of ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate (CID 54564040) is ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate.
What is the SMILES notation for ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate?
The canonical SMILES for ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate is [H]/N=C(/CCSCc1ccccn1)N(N)C(=O)OCC.
What is the InChIKey of ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate?
The InChIKey is ZSOXFALXLHJJJQ-QBFSEMIESA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-2-18-12(17)16(14)11(13)6-8-19-9-10-5-3-4-7-15-10/h3-5,7,13H,2,6,8-9,14H2,1H3/b13-11-.
What are the key properties of ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate?
ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate has a molecular weight of 282.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate is sourced from PubChem (CID 54564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).