S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate

C22H40N3O4PS — CID 89082722

IUPACS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
SMILESCC(C)N(C(C)C)P(OCOCOCSC(=O)c1ccc(N)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H40N3O4PS/c1-16(2)24(17(3)4)30(25(18(5)6)19(7)8)29-14-27-13-28-15-31-22(26)20-9-11-21(23)12-10-20/h9-12,16-19H,13-15,23H2,1-8H3
InChIKeyPRZJWOOXZPCQOX-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.53
Rot. Bonds14

About S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate

S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate (PubChem CID 89082722) has the molecular formula C22H40N3O4PS and a molecular weight of 473.62 g/mol. Its IUPAC name is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
PubChem CID89082722
Molecular FormulaC22H40N3O4PS
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
SMILESCC(C)N(C(C)C)P(OCOCOCSC(=O)c1ccc(N)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H40N3O4PS/c1-16(2)24(17(3)4)30(25(18(5)6)19(7)8)29-14-27-13-28-15-31-22(26)20-9-11-21(23)12-10-20/h9-12,16-19H,13-15,23H2,1-8H3
InChIKeyPRZJWOOXZPCQOX-UHFFFAOYSA-N
XLogP5.53
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987
S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate
CID 118964681
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
2-methylpropyl 4-aminobenzoate
CID 23616374
1-(4-aminophenyl)-2-[bis(2-methylpropyl)amino]propan-1-one
CID 82256468
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
2,2-bis(diethylamino)ethyl 4-aminobenzoate
CID 175218250
4-amino-N-ethyl-N-(2-methylpropyl)benzamide;hydrochloride
CID 119732301
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
4-amino-N-butan-2-yl-N-methylbenzamide
CID 43272431

Frequently Asked Questions

What is the IUPAC name of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate?
The IUPAC name of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate (CID 89082722) is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate.
What is the SMILES notation for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate?
The canonical SMILES for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate is CC(C)N(C(C)C)P(OCOCOCSC(=O)c1ccc(N)cc1)N(C(C)C)C(C)C.
What is the InChIKey of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate?
The InChIKey is PRZJWOOXZPCQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N3O4PS/c1-16(2)24(17(3)4)30(25(18(5)6)19(7)8)29-14-27-13-28-15-31-22(26)20-9-11-21(23)12-10-20/h9-12,16-19H,13-15,23H2,1-8H3.
What are the key properties of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate?
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate has a molecular weight of 473.62 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate is sourced from PubChem (CID 89082722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).