(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide

C11H19N5 — CID 176539304

IUPAC(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide
SMILES[H]/N=C/C=CNC(=C)N/C(=N/CC=C)[C@H](C)N
InChIInChI=1S/C11H19N5/c1-4-7-15-11(9(2)13)16-10(3)14-8-5-6-12/h4-6,8-9,12,14H,1,3,7,13H2,2H3,(H,15,16)/b8-5?,12-6+/t9-/m0/s1
InChIKeyGDLPRDCPLUUPTJ-USLJWATESA-N
MW221.31 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide

(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide (PubChem CID 176539304) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide
PubChem CID176539304
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide
SMILES[H]/N=C/C=CNC(=C)N/C(=N/CC=C)[C@H](C)N
InChIInChI=1S/C11H19N5/c1-4-7-15-11(9(2)13)16-10(3)14-8-5-6-12/h4-6,8-9,12,14H,1,3,7,13H2,2H3,(H,15,16)/b8-5?,12-6+/t9-/m0/s1
InChIKeyGDLPRDCPLUUPTJ-USLJWATESA-N
XLogP0.73
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide (CID 176539304) is (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide is [H]/N=C/C=CNC(=C)N/C(=N/CC=C)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide?
The InChIKey is GDLPRDCPLUUPTJ-USLJWATESA-N. The full InChI is InChI=1S/C11H19N5/c1-4-7-15-11(9(2)13)16-10(3)14-8-5-6-12/h4-6,8-9,12,14H,1,3,7,13H2,2H3,(H,15,16)/b8-5?,12-6+/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide?
(2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide has a molecular weight of 221.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-iminoprop-1-enylamino)ethenyl]-N'-prop-2-enylpropanimidamide is sourced from PubChem (CID 176539304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).