[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium

C6H9N2S+ — CID 101070730

IUPAC[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium
SMILESC#C/C=C/CSC(N)=[NH2+]
InChIInChI=1S/C6H8N2S/c1-2-3-4-5-9-6(7)8/h1,3-4H,5H2,(H3,7,8)/p+1/b4-3+
InChIKeyVHSOWDZLXKOKRB-ONEGZZNKSA-O
MW141.22 g/mol
LogP-1.02
Rot. Bonds2

About [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium

[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium (PubChem CID 101070730) has the molecular formula C6H9N2S+ and a molecular weight of 141.22 g/mol. Its IUPAC name is [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium
PubChem CID101070730
Molecular FormulaC6H9N2S+
Molecular Weight141.22 g/mol
Exact Mass141.05
IUPAC Name[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium
SMILESC#C/C=C/CSC(N)=[NH2+]
InChIInChI=1S/C6H8N2S/c1-2-3-4-5-9-6(7)8/h1,3-4H,5H2,(H3,7,8)/p+1/b4-3+
InChIKeyVHSOWDZLXKOKRB-ONEGZZNKSA-O
XLogP-1.02
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-hex-3-en-1-yne
CID 5367402
(3Z,9Z)-dodeca-3,9-dien-1,11-diyne
CID 11693943
[amino(ethylsulfanyl)methylidene]azanium
CID 5048191
(3E,13E)-hexadeca-3,13-dien-1,15-diyne
CID 101416454
bis([amino(2-aminoethylsulfanyl)methylidene]azanium) dibromide
CID 23616116
(Z)-oct-5-en-7-yn-1-ol
CID 13293587
(3Z)-hexa-1,3-dien-5-yne-1,1-diamine
CID 165093546
[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
but-2-enyl N'-aminocarbamimidothioate
CID 77060652
2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid
CID 141066387
[(E)-pent-2-en-4-ynyl] butanoate
CID 22212162
[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium
CID 3717350

Frequently Asked Questions

What is the IUPAC name of [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium?
The IUPAC name of [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium (CID 101070730) is [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium?
The canonical SMILES for [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium is C#C/C=C/CSC(N)=[NH2+].
What is the InChIKey of [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium?
The InChIKey is VHSOWDZLXKOKRB-ONEGZZNKSA-O. The full InChI is InChI=1S/C6H8N2S/c1-2-3-4-5-9-6(7)8/h1,3-4H,5H2,(H3,7,8)/p+1/b4-3+.
What are the key properties of [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium?
[amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium has a molecular weight of 141.22 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(E)-pent-2-en-4-ynyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 101070730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).