N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide

C15H22N2O2S — CID 63223603

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(C)C(C)CC(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-4-8-19-13-7-5-6-12(10-13)15(18)17(3)11(2)9-14(16)20/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,20)
InChIKeyBCAPWLZYZUMHNW-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.61
Rot. Bonds7

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide (PubChem CID 63223603) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
PubChem CID63223603
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(C)C(C)CC(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-4-8-19-13-7-5-6-12(10-13)15(18)17(3)11(2)9-14(16)20/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,20)
InChIKeyBCAPWLZYZUMHNW-UHFFFAOYSA-N
XLogP2.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.61
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-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-3-propoxybenzamide
CID 76977885
N,N-dimethyl-3-propoxybenzamide
CID 28639811
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-propoxybenzamide
CID 62921386
3-propoxybenzamide
CID 22311435
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide
CID 63223594
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
N-(2-cyanopropyl)-N-methyl-3-propoxybenzamide
CID 55124980
N-(3-amino-2-methylpropyl)-N-ethyl-3-propoxybenzamide
CID 62919665
N-(cyanomethyl)-N-methyl-3-propoxybenzamide
CID 62253083
N-(3-aminophenyl)-N-methyl-3-propoxybenzamide
CID 62918808
methyl 2-methyl-4-oxo-4-(3-propoxyphenyl)butanoate
CID 62495797
propan-2-yl 3-propoxybenzoate
CID 60979538

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide (CID 63223603) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide is CCCOc1cccc(C(=O)N(C)C(C)CC(N)=S)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide?
The InChIKey is BCAPWLZYZUMHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-8-19-13-7-5-6-12(10-13)15(18)17(3)11(2)9-14(16)20/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,20).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide has a molecular weight of 294.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide is sourced from PubChem (CID 63223603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).