N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide

C14H20N2O2S — CID 61118814

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C)(CC)C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-14(3,13(15)19)16-12(17)10-6-8-11(9-7-10)18-5-2/h6-9H,4-5H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyNCWVAZOWSKHKOT-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.27
Rot. Bonds6

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide (PubChem CID 61118814) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
PubChem CID61118814
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C)(CC)C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-14(3,13(15)19)16-12(17)10-6-8-11(9-7-10)18-5-2/h6-9H,4-5H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyNCWVAZOWSKHKOT-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
CID 61120770
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
4-(4-ethoxyphenyl)benzamide
CID 163572533
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908469
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 81122517
4-ethoxy-N-oxaldehydoylbenzamide
CID 23085538
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
4-butoxy-N-tert-butylbenzamide
CID 60643031
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-ethoxybenzamide
CID 108540579

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide (CID 61118814) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C)(CC)C(N)=S)cc1.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide?
The InChIKey is NCWVAZOWSKHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-14(3,13(15)19)16-12(17)10-6-8-11(9-7-10)18-5-2/h6-9H,4-5H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide has a molecular weight of 280.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide is sourced from PubChem (CID 61118814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).