N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide

C9H18N2OS — CID 2771438

IUPACN-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(=S)NC(C)(C)C
InChIInChI=1S/C9H18N2OS/c1-7(12)11(5)6-8(13)10-9(2,3)4/h6H2,1-5H3,(H,10,13)
InChIKeyPKEBLWWRPORZLH-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.18
Rot. Bonds2

About N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide

N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide (PubChem CID 2771438) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide
PubChem CID2771438
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameN-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(=S)NC(C)(C)C
InChIInChI=1S/C9H18N2OS/c1-7(12)11(5)6-8(13)10-9(2,3)4/h6H2,1-5H3,(H,10,13)
InChIKeyPKEBLWWRPORZLH-UHFFFAOYSA-N
XLogP1.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.18
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-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide (CID 2771438) is N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide is CC(=O)N(C)CC(=S)NC(C)(C)C.
What is the InChIKey of N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide?
The InChIKey is PKEBLWWRPORZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(12)11(5)6-8(13)10-9(2,3)4/h6H2,1-5H3,(H,10,13).
What are the key properties of N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide?
N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide has a molecular weight of 202.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-sulfanylideneethyl]-N-methylacetamide is sourced from PubChem (CID 2771438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).