2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide

C9H16N4S3 — CID 115383063

IUPAC2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1nnc(SC)s1
InChIInChI=1S/C9H16N4S3/c1-9(2,6(10)11)4-5-15-8-13-12-7(14-3)16-8/h4-5H2,1-3H3,(H3,10,11)
InChIKeyMPNMYIVYPXRAOH-UHFFFAOYSA-N
MW276.46 g/mol
LogP2.70
Rot. Bonds6

About 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide

2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide (PubChem CID 115383063) has the molecular formula C9H16N4S3 and a molecular weight of 276.46 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
PubChem CID115383063
Molecular FormulaC9H16N4S3
Molecular Weight276.46 g/mol
Exact Mass276.05
IUPAC Name2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1nnc(SC)s1
InChIInChI=1S/C9H16N4S3/c1-9(2,6(10)11)4-5-15-8-13-12-7(14-3)16-8/h4-5H2,1-3H3,(H3,10,11)
InChIKeyMPNMYIVYPXRAOH-UHFFFAOYSA-N
XLogP2.70
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide?
The IUPAC name of 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide (CID 115383063) is 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide?
The canonical SMILES for 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide is [H]/N=C(\N)C(C)(C)CCSc1nnc(SC)s1.
What is the InChIKey of 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide?
The InChIKey is MPNMYIVYPXRAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S3/c1-9(2,6(10)11)4-5-15-8-13-12-7(14-3)16-8/h4-5H2,1-3H3,(H3,10,11).
What are the key properties of 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide?
2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide has a molecular weight of 276.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 115383063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).