3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide

C9H20N4S3 — CID 150070308

IUPAC3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSCC(CS)SCC/C(N)=N/[H]
InChIInChI=1S/C9H20N4S3/c10-8(11)1-3-15-6-7(5-14)16-4-2-9(12)13/h7,14H,1-6H2,(H3,10,11)(H3,12,13)
InChIKeyDPDCKBNGAJSMMI-UHFFFAOYSA-N
MW280.49 g/mol
LogP1.40
Rot. Bonds10

About 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide

3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide (PubChem CID 150070308) has the molecular formula C9H20N4S3 and a molecular weight of 280.49 g/mol. Its IUPAC name is 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide.

Molecular Properties

Compound Name3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide
PubChem CID150070308
Molecular FormulaC9H20N4S3
Molecular Weight280.49 g/mol
Exact Mass280.09
IUPAC Name3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSCC(CS)SCC/C(N)=N/[H]
InChIInChI=1S/C9H20N4S3/c10-8(11)1-3-15-6-7(5-14)16-4-2-9(12)13/h7,14H,1-6H2,(H3,10,11)(H3,12,13)
InChIKeyDPDCKBNGAJSMMI-UHFFFAOYSA-N
XLogP1.40
TPSA99.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.49
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide?
The IUPAC name of 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide (CID 150070308) is 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide.
What is the SMILES notation for 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide?
The canonical SMILES for 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide is [H]/N=C(\N)CCSCC(CS)SCC/C(N)=N/[H].
What is the InChIKey of 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide?
The InChIKey is DPDCKBNGAJSMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S3/c10-8(11)1-3-15-6-7(5-14)16-4-2-9(12)13/h7,14H,1-6H2,(H3,10,11)(H3,12,13).
What are the key properties of 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide?
3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide has a molecular weight of 280.49 g/mol, XLogP of 1.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-3-iminopropyl)sulfanyl-3-sulfanylpropyl]sulfanylpropanimidamide is sourced from PubChem (CID 150070308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).