N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide

C12H16N2O2S — CID 4021956

IUPACN-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(SC(C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H16N2O2S/c1-7-4-5-8(2)10(6-7)17-9(3)11(15)14-12(13)16/h4-6,9H,1-3H3,(H3,13,14,15,16)
InChIKeyHTOVXASMXAFEJO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.98
Rot. Bonds3

About N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide

N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide (PubChem CID 4021956) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide
PubChem CID4021956
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(SC(C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H16N2O2S/c1-7-4-5-8(2)10(6-7)17-9(3)11(15)14-12(13)16/h4-6,9H,1-3H3,(H3,13,14,15,16)
InChIKeyHTOVXASMXAFEJO-UHFFFAOYSA-N
XLogP1.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide (CID 4021956) is N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide is Cc1ccc(C)c(SC(C)C(=O)NC(N)=O)c1.
What is the InChIKey of N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide?
The InChIKey is HTOVXASMXAFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-4-5-8(2)10(6-7)17-9(3)11(15)14-12(13)16/h4-6,9H,1-3H3,(H3,13,14,15,16).
What are the key properties of N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide?
N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide has a molecular weight of 252.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-(2,5-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 4021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).