N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide

C14H19BrN2O3S — CID 63287221

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(16)21)14(18)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyHUVBTJWRCHQMCT-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.22
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 63287221) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID63287221
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(16)21)14(18)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyHUVBTJWRCHQMCT-UHFFFAOYSA-N
XLogP2.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61025267
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
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)-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 63287704
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
CID 55131775
3-bromo-4-chloro-N,N-bis(2-methoxyethyl)benzamide
CID 103841549
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 63287312
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide (CID 63287221) is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide is COCCN(CCC(N)=S)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is HUVBTJWRCHQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-19-8-7-17(6-5-13(16)21)14(18)10-3-4-12(20-2)11(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 375.29 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 63287221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).