N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide

C5H9N3S — CID 163644583

IUPACN-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide
SMILESCC(=S)/N=C(N)/C=C\N
InChIInChI=1S/C5H9N3S/c1-4(9)8-5(7)2-3-6/h2-3H,6H2,1H3,(H2,7,8,9)/b3-2-
InChIKeyIHEASAWEORLUHX-IHWYPQMZSA-N
MW143.21 g/mol
LogP0.16
Rot. Bonds1

About N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide

N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide (PubChem CID 163644583) has the molecular formula C5H9N3S and a molecular weight of 143.21 g/mol. Its IUPAC name is N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide.

Molecular Properties

Compound NameN-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide
PubChem CID163644583
Molecular FormulaC5H9N3S
Molecular Weight143.21 g/mol
Exact Mass143.05
IUPAC NameN-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide
SMILESCC(=S)/N=C(N)/C=C\N
InChIInChI=1S/C5H9N3S/c1-4(9)8-5(7)2-3-6/h2-3H,6H2,1H3,(H2,7,8,9)/b3-2-
InChIKeyIHEASAWEORLUHX-IHWYPQMZSA-N
XLogP0.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide?
The IUPAC name of N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide (CID 163644583) is N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide.
What is the SMILES notation for N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide?
The canonical SMILES for N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide is CC(=S)/N=C(N)/C=C\N.
What is the InChIKey of N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide?
The InChIKey is IHEASAWEORLUHX-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H9N3S/c1-4(9)8-5(7)2-3-6/h2-3H,6H2,1H3,(H2,7,8,9)/b3-2-.
What are the key properties of N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide?
N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide has a molecular weight of 143.21 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-diaminoprop-2-enylidene]ethanethioamide is sourced from PubChem (CID 163644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).