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

C3H5IN2S3 — CID 134989839

IUPAC1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCSC1=S(I)SC(N)=N1
InChIInChI=1S/C3H5IN2S3/c1-7-3-6-2(5)8-9(3)4/h1H3,(H2,5,6)
InChIKeyRCRYESNMIYMZPE-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.03
Rot. Bonds

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

1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (PubChem CID 134989839) has the molecular formula C3H5IN2S3 and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.

Molecular Properties

Compound Name1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
PubChem CID134989839
Molecular FormulaC3H5IN2S3
Molecular Weight292.19 g/mol
Exact Mass291.87
IUPAC Name1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCSC1=S(I)SC(N)=N1
InChIInChI=1S/C3H5IN2S3/c1-7-3-6-2(5)8-9(3)4/h1H3,(H2,5,6)
InChIKeyRCRYESNMIYMZPE-UHFFFAOYSA-N
XLogP2.03
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.03
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-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The IUPAC name of 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (CID 134989839) is 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.
What is the SMILES notation for 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The canonical SMILES for 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is CSC1=S(I)SC(N)=N1.
What is the InChIKey of 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The InChIKey is RCRYESNMIYMZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IN2S3/c1-7-3-6-2(5)8-9(3)4/h1H3,(H2,5,6).
What are the key properties of 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine has a molecular weight of 292.19 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-methylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is sourced from PubChem (CID 134989839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).