N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide

C14H19ClN2OS — CID 63194894

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-4-17(8-10(3)13(16)19)14(18)11-6-5-9(2)12(15)7-11/h5-7,10H,4,8H2,1-3H3,(H2,16,19)
InChIKeyXGFNZKXAVZGKGA-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.03
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide (PubChem CID 63194894) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
PubChem CID63194894
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-4-17(8-10(3)13(16)19)14(18)11-6-5-9(2)12(15)7-11/h5-7,10H,4,8H2,1-3H3,(H2,16,19)
InChIKeyXGFNZKXAVZGKGA-UHFFFAOYSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
CID 54987663
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-3-methylthiophene-2-carboxamide
CID 54987860
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(2,5-dimethylphenyl)-N-ethylacetamide
CID 62538346
N-(1-aminopropan-2-yl)-3-chloro-N,4-dimethylbenzamide
CID 119583428
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
CID 54991962

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide (CID 63194894) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide is CCN(CC(C)C(N)=S)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide?
The InChIKey is XGFNZKXAVZGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-4-17(8-10(3)13(16)19)14(18)11-6-5-9(2)12(15)7-11/h5-7,10H,4,8H2,1-3H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide has a molecular weight of 298.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 63194894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).