[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate

C13H19N5OS — CID 163573087

IUPAC[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate
SMILESC=CCCc1c(N=O)ccnc1C(N)S/C(=N/C)NC
InChIInChI=1S/C13H19N5OS/c1-4-5-6-9-10(18-19)7-8-17-11(9)12(14)20-13(15-2)16-3/h4,7-8,12H,1,5-6,14H2,2-3H3,(H,15,16)
InChIKeyGBBNVIHZBCBQOZ-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.49
Rot. Bonds6

About [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate

[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate (PubChem CID 163573087) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate
PubChem CID163573087
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate
SMILESC=CCCc1c(N=O)ccnc1C(N)S/C(=N/C)NC
InChIInChI=1S/C13H19N5OS/c1-4-5-6-9-10(18-19)7-8-17-11(9)12(14)20-13(15-2)16-3/h4,7-8,12H,1,5-6,14H2,2-3H3,(H,15,16)
InChIKeyGBBNVIHZBCBQOZ-UHFFFAOYSA-N
XLogP2.49
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate?
The IUPAC name of [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate (CID 163573087) is [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate is C=CCCc1c(N=O)ccnc1C(N)S/C(=N/C)NC.
What is the InChIKey of [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate?
The InChIKey is GBBNVIHZBCBQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-5-6-9-10(18-19)7-8-17-11(9)12(14)20-13(15-2)16-3/h4,7-8,12H,1,5-6,14H2,2-3H3,(H,15,16).
What are the key properties of [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate?
[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate has a molecular weight of 293.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 163573087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).