(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide

C7H14IN3OS — CID 172916157

IUPAC(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide
SMILESCS/C(N)=[NH+]/NC(C)=CC(C)=O.[I-]
InChIInChI=1S/C7H13N3OS.HI/c1-5(4-6(2)11)9-10-7(8)12-3;/h4,9H,1-3H3,(H2,8,10);1H
InChIKeyKXRFMRMFOXDRTJ-UHFFFAOYSA-N
MW315.18 g/mol
LogP-4.25
Rot. Bonds3

About (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide

(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide (PubChem CID 172916157) has the molecular formula C7H14IN3OS and a molecular weight of 315.18 g/mol. Its IUPAC name is (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide.

Molecular Properties

Compound Name(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide
PubChem CID172916157
Molecular FormulaC7H14IN3OS
Molecular Weight315.18 g/mol
Exact Mass314.99
IUPAC Name(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide
SMILESCS/C(N)=[NH+]/NC(C)=CC(C)=O.[I-]
InChIInChI=1S/C7H13N3OS.HI/c1-5(4-6(2)11)9-10-7(8)12-3;/h4,9H,1-3H3,(H2,8,10);1H
InChIKeyKXRFMRMFOXDRTJ-UHFFFAOYSA-N
XLogP-4.25
TPSA69.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 5-4.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-methylsulfanylbut-3-en-2-one
CID 2843838
[(Z)-4-oxopent-2-en-2-yl]urea
CID 13320940
(E)-4-methylsulfanylpent-3-en-2-one
CID 5463352
(Z)-4-(hydroxyamino)pent-3-en-2-one
CID 87477057
2-[[(Z)-4-oxopent-2-en-2-yl]amino]guanidine
CID 6420456
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
tris(4-amino-4-hydroxybut-3-en-2-one);iron
CID 147271636
methylsulfanylmethanethioic S-acid
CID 13063886
[(Z)-4-oxopent-2-en-2-yl]cyanamide
CID 13320942
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
N-[(2Z)-4-aminopenta-2,4-dien-2-yl]acetamide
CID 139357083
methylsulfanylmethane;bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 24742045

Frequently Asked Questions

What is the IUPAC name of (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide?
The IUPAC name of (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide (CID 172916157) is (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide.
What is the SMILES notation for (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide?
The canonical SMILES for (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide is CS/C(N)=[NH+]/NC(C)=CC(C)=O.[I-].
What is the InChIKey of (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide?
The InChIKey is KXRFMRMFOXDRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS.HI/c1-5(4-6(2)11)9-10-7(8)12-3;/h4,9H,1-3H3,(H2,8,10);1H.
What are the key properties of (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide?
(E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide has a molecular weight of 315.18 g/mol, XLogP of -4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[amino(methylsulfanyl)methylidene]-(4-oxopent-2-en-2-ylamino)azanium iodide is sourced from PubChem (CID 172916157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).