2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide

C9H17N3OS2 — CID 11770753

IUPAC2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide
SMILESCCCCN1CN(CC(N)=O)CSC1=S
InChIInChI=1S/C9H17N3OS2/c1-2-3-4-12-6-11(5-8(10)13)7-15-9(12)14/h2-7H2,1H3,(H2,10,13)
InChIKeyDZFAAMPZBJNBCL-UHFFFAOYSA-N
MW247.39 g/mol
LogP0.82
Rot. Bonds5

About 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide

2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide (PubChem CID 11770753) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide
PubChem CID11770753
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide
SMILESCCCCN1CN(CC(N)=O)CSC1=S
InChIInChI=1S/C9H17N3OS2/c1-2-3-4-12-6-11(5-8(10)13)7-15-9(12)14/h2-7H2,1H3,(H2,10,13)
InChIKeyDZFAAMPZBJNBCL-UHFFFAOYSA-N
XLogP0.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide?
The IUPAC name of 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide (CID 11770753) is 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide.
What is the SMILES notation for 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide?
The canonical SMILES for 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide is CCCCN1CN(CC(N)=O)CSC1=S.
What is the InChIKey of 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide?
The InChIKey is DZFAAMPZBJNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-2-3-4-12-6-11(5-8(10)13)7-15-9(12)14/h2-7H2,1H3,(H2,10,13).
What are the key properties of 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide?
2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide has a molecular weight of 247.39 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetamide is sourced from PubChem (CID 11770753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).