1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine

C5H9IN2S3 — CID 134989864

IUPAC1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCCCSC1=S(I)SC(N)=N1
InChIInChI=1S/C5H9IN2S3/c1-2-3-9-5-8-4(7)10-11(5)6/h2-3H2,1H3,(H2,7,8)
InChIKeyZOCWZUNJGIOBTA-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.81
Rot. Bonds2

About 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine

1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (PubChem CID 134989864) has the molecular formula C5H9IN2S3 and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.

Molecular Properties

Compound Name1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
PubChem CID134989864
Molecular FormulaC5H9IN2S3
Molecular Weight320.25 g/mol
Exact Mass319.90
IUPAC Name1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCCCSC1=S(I)SC(N)=N1
InChIInChI=1S/C5H9IN2S3/c1-2-3-9-5-8-4(7)10-11(5)6/h2-3H2,1H3,(H2,7,8)
InChIKeyZOCWZUNJGIOBTA-UHFFFAOYSA-N
XLogP2.81
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The IUPAC name of 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (CID 134989864) is 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.
What is the SMILES notation for 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The canonical SMILES for 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is CCCSC1=S(I)SC(N)=N1.
What is the InChIKey of 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The InChIKey is ZOCWZUNJGIOBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IN2S3/c1-2-3-9-5-8-4(7)10-11(5)6/h2-3H2,1H3,(H2,7,8).
What are the key properties of 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine has a molecular weight of 320.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is sourced from PubChem (CID 134989864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).