S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid

C18H33N2O6PS — CID 134119127

IUPACS-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid
SMILESCCN(CC)CCSC(=O)c1ccc(NCCCCCO)cc1.O=P(O)(O)O
InChIInChI=1S/C18H30N2O2S.H3O4P/c1-3-20(4-2)13-15-23-18(22)16-8-10-17(11-9-16)19-12-6-5-7-14-21;1-5(2,3)4/h8-11,19,21H,3-7,12-15H2,1-2H3;(H3,1,2,3,4)
InChIKeyAZTASVIAMJQDSZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.55
Rot. Bonds12

About S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid

S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid (PubChem CID 134119127) has the molecular formula C18H33N2O6PS and a molecular weight of 436.51 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid
PubChem CID134119127
Molecular FormulaC18H33N2O6PS
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC NameS-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid
SMILESCCN(CC)CCSC(=O)c1ccc(NCCCCCO)cc1.O=P(O)(O)O
InChIInChI=1S/C18H30N2O2S.H3O4P/c1-3-20(4-2)13-15-23-18(22)16-8-10-17(11-9-16)19-12-6-5-7-14-21;1-5(2,3)4/h8-11,19,21H,3-7,12-15H2,1-2H3;(H3,1,2,3,4)
InChIKeyAZTASVIAMJQDSZ-UHFFFAOYSA-N
XLogP2.55
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
CID 24835096
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
CID 23622353
N-(5-hydroxypentyl)-N-methyl-4-(propylamino)benzamide
CID 107201178
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide
CID 56944101
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzamide
CID 53361066
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
3-anilinopropan-1-ol;phosphoric acid
CID 66984453
N-pentyl-4-(propylamino)benzamide
CID 62185567
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389

Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid?
The IUPAC name of S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid (CID 134119127) is S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid.
What is the SMILES notation for S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid?
The canonical SMILES for S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid is CCN(CC)CCSC(=O)c1ccc(NCCCCCO)cc1.O=P(O)(O)O.
What is the InChIKey of S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid?
The InChIKey is AZTASVIAMJQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S.H3O4P/c1-3-20(4-2)13-15-23-18(22)16-8-10-17(11-9-16)19-12-6-5-7-14-21;1-5(2,3)4/h8-11,19,21H,3-7,12-15H2,1-2H3;(H3,1,2,3,4).
What are the key properties of S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid?
S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid has a molecular weight of 436.51 g/mol, XLogP of 2.55, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] 4-(5-hydroxypentylamino)benzenecarbothioate;phosphoric acid is sourced from PubChem (CID 134119127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).