N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide

C13H20N2OS — CID 107023995

IUPACN-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
SMILESCCNCCCNC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H20N2OS/c1-3-14-7-4-8-15-13(16)12-9-11(17)6-5-10(12)2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyQFRRXEKNIZOUCF-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.01
Rot. Bonds6

About N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide

N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107023995) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107023995
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
SMILESCCNCCCNC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H20N2OS/c1-3-14-7-4-8-15-13(16)12-9-11(17)6-5-10(12)2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyQFRRXEKNIZOUCF-UHFFFAOYSA-N
XLogP2.01
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
2-methyl-N-(3-sulfamoylpropyl)-5-sulfanylbenzamide
CID 107027336
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
N-[3-(ethylamino)propyl]-3-hydroxy-2-methylbenzamide
CID 82829925
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107028507
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
N-[3-(ethylamino)propyl]-2,3-difluorobenzamide
CID 62662463

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide (CID 107023995) is N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide is CCNCCCNC(=O)c1cc(S)ccc1C.
What is the InChIKey of N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is QFRRXEKNIZOUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-14-7-4-8-15-13(16)12-9-11(17)6-5-10(12)2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide?
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 252.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107023995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).