N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide

C14H20N2O3S — CID 63223316

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CC(N)=S)c(OC)c1
InChIInChI=1S/C14H20N2O3S/c1-9(7-13(15)20)16(2)14(17)11-6-5-10(18-3)8-12(11)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,20)
InChIKeyPKYZLPAQVWBNCN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.84
Rot. Bonds6

About N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide (PubChem CID 63223316) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
PubChem CID63223316
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)CC(N)=S)c(OC)c1
InChIInChI=1S/C14H20N2O3S/c1-9(7-13(15)20)16(2)14(17)11-6-5-10(18-3)8-12(11)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,20)
InChIKeyPKYZLPAQVWBNCN-UHFFFAOYSA-N
XLogP1.84
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.84
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

N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 63223234
N-(1-aminopropan-2-yl)-2,4-dimethoxy-N-methylbenzamide
CID 112701391
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,4-dimethoxybenzamide
CID 62652163
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 81121733
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(1-hydroxypropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 112704642
N-(2-aminoethyl)-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 61349332
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 63223281
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
2-(2,4-dimethoxyphenyl)prop-2-enamide
CID 174817497

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide (CID 63223316) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)CC(N)=S)c(OC)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide?
The InChIKey is PKYZLPAQVWBNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(7-13(15)20)16(2)14(17)11-6-5-10(18-3)8-12(11)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,20).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide has a molecular weight of 296.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 63223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).