N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide

C16H25FN2OS — CID 107036899

IUPACN-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide
SMILESCCN(CC)CCCN(CC)C(=O)c1cc(S)ccc1F
InChIInChI=1S/C16H25FN2OS/c1-4-18(5-2)10-7-11-19(6-3)16(20)14-12-13(21)8-9-15(14)17/h8-9,12,21H,4-7,10-11H2,1-3H3
InChIKeyTZMLXUDOSXEJOY-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.31
Rot. Bonds8

About N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide

N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide (PubChem CID 107036899) has the molecular formula C16H25FN2OS and a molecular weight of 312.45 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide
PubChem CID107036899
Molecular FormulaC16H25FN2OS
Molecular Weight312.45 g/mol
Exact Mass312.17
IUPAC NameN-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide
SMILESCCN(CC)CCCN(CC)C(=O)c1cc(S)ccc1F
InChIInChI=1S/C16H25FN2OS/c1-4-18(5-2)10-7-11-19(6-3)16(20)14-12-13(21)8-9-15(14)17/h8-9,12,21H,4-7,10-11H2,1-3H3
InChIKeyTZMLXUDOSXEJOY-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-(diethylamino)propyl]-N-ethyl-2-hydroxybenzamide
CID 102993943
N-[3-(diethylamino)propyl]-N-ethyl-3-fluoropyridine-4-carboxamide
CID 102992706
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
2-fluoro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
CID 107026404
N-ethyl-2-fluoro-N-(3-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 115771373
N-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroxybenzamide
CID 102993947
N-ethyl-2-fluoro-N-(1-methoxypropan-2-yl)-5-sulfanylbenzamide
CID 107026683
5-amino-2-bromo-N-[3-(diethylamino)propyl]-N-ethylbenzamide
CID 102990935
2-fluoro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026547
4-chloro-N-[3-(diethylamino)propyl]-N-ethylpyridine-3-carboxamide
CID 102992707
N-ethyl-2-fluoro-N-(2-methoxyethyl)-5-methylbenzamide
CID 62512852
3-bromo-N-[3-(diethylamino)propyl]-N-ethyl-2-methylbenzamide
CID 102993518

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide (CID 107036899) is N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide is CCN(CC)CCCN(CC)C(=O)c1cc(S)ccc1F.
What is the InChIKey of N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide?
The InChIKey is TZMLXUDOSXEJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2OS/c1-4-18(5-2)10-7-11-19(6-3)16(20)14-12-13(21)8-9-15(14)17/h8-9,12,21H,4-7,10-11H2,1-3H3.
What are the key properties of N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide?
N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide has a molecular weight of 312.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).