N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide

C13H24N2OS — CID 2771445

IUPACN-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide
SMILESCCC(C(=S)NC1CCCCC1)N(C)C(C)=O
InChIInChI=1S/C13H24N2OS/c1-4-12(15(3)10(2)16)13(17)14-11-8-6-5-7-9-11/h11-12H,4-9H2,1-3H3,(H,14,17)
InChIKeyLUPKHJSNMXDTJJ-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.49
Rot. Bonds4

About N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide

N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide (PubChem CID 2771445) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide
PubChem CID2771445
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide
SMILESCCC(C(=S)NC1CCCCC1)N(C)C(C)=O
InChIInChI=1S/C13H24N2OS/c1-4-12(15(3)10(2)16)13(17)14-11-8-6-5-7-9-11/h11-12H,4-9H2,1-3H3,(H,14,17)
InChIKeyLUPKHJSNMXDTJJ-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide (CID 2771445) is N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide is CCC(C(=S)NC1CCCCC1)N(C)C(C)=O.
What is the InChIKey of N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide?
The InChIKey is LUPKHJSNMXDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-12(15(3)10(2)16)13(17)14-11-8-6-5-7-9-11/h11-12H,4-9H2,1-3H3,(H,14,17).
What are the key properties of N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide?
N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide has a molecular weight of 256.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-sulfanylidenebutan-2-yl]-N-methylacetamide is sourced from PubChem (CID 2771445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).