N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide

C14H20N2O4S — CID 61119501

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(N)=S
InChIInChI=1S/C14H20N2O4S/c1-5-9(13(15)21)16-14(17)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7,9H,5H2,1-4H3,(H2,15,21)(H,16,17)
InChIKeyFPIGLXMEYSXGGW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.51
Rot. Bonds7

About N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 61119501) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
PubChem CID61119501
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(N)=S
InChIInChI=1S/C14H20N2O4S/c1-5-9(13(15)21)16-14(17)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7,9H,5H2,1-4H3,(H2,15,21)(H,16,17)
InChIKeyFPIGLXMEYSXGGW-UHFFFAOYSA-N
XLogP1.51
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 61121088
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
CID 61120314
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752988
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
CID 55126981
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107675964

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide (CID 61119501) is N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide is CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is FPIGLXMEYSXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-5-9(13(15)21)16-14(17)8-6-10(18-2)12(20-4)11(7-8)19-3/h6-7,9H,5H2,1-4H3,(H2,15,21)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 312.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 61119501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).