2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide

C9H18N2OS — CID 62996983

IUPAC2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide
SMILES[H]/N=C(\N)C(C)CSC1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-7(9(10)11)6-13-8-2-4-12-5-3-8/h7-8H,2-6H2,1H3,(H3,10,11)
InChIKeyBIRUQWUJPAIKHF-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.47
Rot. Bonds4

About 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide

2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide (PubChem CID 62996983) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide.

Molecular Properties

Compound Name2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide
PubChem CID62996983
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide
SMILES[H]/N=C(\N)C(C)CSC1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-7(9(10)11)6-13-8-2-4-12-5-3-8/h7-8H,2-6H2,1H3,(H3,10,11)
InChIKeyBIRUQWUJPAIKHF-UHFFFAOYSA-N
XLogP1.47
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-(oxan-4-ylsulfanyl)propanimidamide?
The IUPAC name of 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide (CID 62996983) is 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide.
What is the SMILES notation for 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide?
The canonical SMILES for 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide is [H]/N=C(\N)C(C)CSC1CCOCC1.
What is the InChIKey of 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide?
The InChIKey is BIRUQWUJPAIKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(9(10)11)6-13-8-2-4-12-5-3-8/h7-8H,2-6H2,1H3,(H3,10,11).
What are the key properties of 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide?
2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide has a molecular weight of 202.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide is sourced from PubChem (CID 62996983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).