N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide

C14H22N2OS — CID 166633888

IUPACN-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCS)c1
InChIInChI=1S/C14H22N2OS/c1-3-16(4-2)11-12-6-5-7-13(10-12)15-14(17)8-9-18/h5-7,10,18H,3-4,8-9,11H2,1-2H3,(H,15,17)
InChIKeySXHFSCQWJQOSFO-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.79
Rot. Bonds7

About N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide

N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide (PubChem CID 166633888) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide
PubChem CID166633888
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCS)c1
InChIInChI=1S/C14H22N2OS/c1-3-16(4-2)11-12-6-5-7-13(10-12)15-14(17)8-9-18/h5-7,10,18H,3-4,8-9,11H2,1-2H3,(H,15,17)
InChIKeySXHFSCQWJQOSFO-UHFFFAOYSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide?
The IUPAC name of N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide (CID 166633888) is N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide is CCN(CC)Cc1cccc(NC(=O)CCS)c1.
What is the InChIKey of N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide?
The InChIKey is SXHFSCQWJQOSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-16(4-2)11-12-6-5-7-13(10-12)15-14(17)8-9-18/h5-7,10,18H,3-4,8-9,11H2,1-2H3,(H,15,17).
What are the key properties of N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide?
N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide has a molecular weight of 266.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 166633888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).