N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide

C16H24N2O2S — CID 63287161

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24N2O2S/c1-11-9-12(2)15(13(3)10-11)16(19)18(7-8-20-4)6-5-14(17)21/h9-10H,5-8H2,1-4H3,(H2,17,21)
InChIKeyHNETVFKXAZTMQB-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.38
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide (PubChem CID 63287161) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
PubChem CID63287161
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24N2O2S/c1-11-9-12(2)15(13(3)10-11)16(19)18(7-8-20-4)6-5-14(17)21/h9-10H,5-8H2,1-4H3,(H2,17,21)
InChIKeyHNETVFKXAZTMQB-UHFFFAOYSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 63287704
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(3-amino-3-sulfanylidenepropyl)-4-iodo-N-(2-methoxyethyl)benzamide
CID 63287439
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 107961794
N-(3-amino-3-sulfanylidenepropyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 55172473
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
CID 63287156

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide (CID 63287161) is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide is COCCN(CCC(N)=S)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide?
The InChIKey is HNETVFKXAZTMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-9-12(2)15(13(3)10-11)16(19)18(7-8-20-4)6-5-14(17)21/h9-10H,5-8H2,1-4H3,(H2,17,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide has a molecular weight of 308.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide is sourced from PubChem (CID 63287161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).