N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide

C13H16Cl2N2O2S — CID 63287704

IUPACN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2S/c1-19-5-4-17(3-2-12(16)20)13(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3,(H2,16,20)
InChIKeyNYTORNIGQIBVCX-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.76
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide (PubChem CID 63287704) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
PubChem CID63287704
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2S/c1-19-5-4-17(3-2-12(16)20)13(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3,(H2,16,20)
InChIKeyNYTORNIGQIBVCX-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.76
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)-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)-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)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63287161
N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 104785884
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
CID 63287221
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63287168
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide (CID 63287704) is N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide is COCCN(CCC(N)=S)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide?
The InChIKey is NYTORNIGQIBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c1-19-5-4-17(3-2-12(16)20)13(18)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide has a molecular weight of 335.26 g/mol, XLogP of 2.76, 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)-3,5-dichloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 63287704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).