S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate

C24H52N3O3PS — CID 91371541

IUPACS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
SMILESCCC(CC)(CC)NC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C24H52N3O3PS/c1-12-24(13-2,14-3)25-23(28)32-18-29-16-15-17-30-31(26(19(4)5)20(6)7)27(21(8)9)22(10)11/h19-22H,12-18H2,1-11H3,(H,25,28)
InChIKeyWOSZPRVIYKIXAI-UHFFFAOYSA-N
MW493.74 g/mol
LogP7.24
Rot. Bonds17

About S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate (PubChem CID 91371541) has the molecular formula C24H52N3O3PS and a molecular weight of 493.74 g/mol. Its IUPAC name is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate.

Molecular Properties

Compound NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
PubChem CID91371541
Molecular FormulaC24H52N3O3PS
Molecular Weight493.74 g/mol
Exact Mass493.35
IUPAC NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
SMILESCCC(CC)(CC)NC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C24H52N3O3PS/c1-12-24(13-2,14-3)25-23(28)32-18-29-16-15-17-30-31(26(19(4)5)20(6)7)27(21(8)9)22(10)11/h19-22H,12-18H2,1-11H3,(H,25,28)
InChIKeyWOSZPRVIYKIXAI-UHFFFAOYSA-N
XLogP7.24
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate?
The IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate (CID 91371541) is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate.
What is the SMILES notation for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate?
The canonical SMILES for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate is CCC(CC)(CC)NC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate?
The InChIKey is WOSZPRVIYKIXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N3O3PS/c1-12-24(13-2,14-3)25-23(28)32-18-29-16-15-17-30-31(26(19(4)5)20(6)7)27(21(8)9)22(10)11/h19-22H,12-18H2,1-11H3,(H,25,28).
What are the key properties of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate?
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate has a molecular weight of 493.74 g/mol, XLogP of 7.24, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate is sourced from PubChem (CID 91371541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).