2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide

C21H37NO7P2S — CID 54403537

IUPAC2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide
SMILESCOc1ccccc1NC(=S)C(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H37NO7P2S/c1-14(2)26-30(23,27-15(3)4)21(31(24,28-16(5)6)29-17(7)8)20(32)22-18-12-10-11-13-19(18)25-9/h10-17,21H,1-9H3,(H,22,32)
InChIKeyVPCJQCJLIUEEKQ-UHFFFAOYSA-N
MW509.54 g/mol
LogP6.85
Rot. Bonds13

About 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide

2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide (PubChem CID 54403537) has the molecular formula C21H37NO7P2S and a molecular weight of 509.54 g/mol. Its IUPAC name is 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide
PubChem CID54403537
Molecular FormulaC21H37NO7P2S
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Name2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide
SMILESCOc1ccccc1NC(=S)C(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H37NO7P2S/c1-14(2)26-30(23,27-15(3)4)21(31(24,28-16(5)6)29-17(7)8)20(32)22-18-12-10-11-13-19(18)25-9/h10-17,21H,1-9H3,(H,22,32)
InChIKeyVPCJQCJLIUEEKQ-UHFFFAOYSA-N
XLogP6.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
ethane;(2-methoxyphenyl)urea
CID 143063924
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
2-N,5-N-bis(2-methoxyphenyl)-3,4-diphenylthiophene-2,5-dicarboxamide
CID 3660329
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
4-(1-aminoethyl)-N-(2-methoxyphenyl)benzamide
CID 82023811
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide?
The IUPAC name of 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide (CID 54403537) is 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide.
What is the SMILES notation for 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide?
The canonical SMILES for 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide is COc1ccccc1NC(=S)C(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide?
The InChIKey is VPCJQCJLIUEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7P2S/c1-14(2)26-30(23,27-15(3)4)21(31(24,28-16(5)6)29-17(7)8)20(32)22-18-12-10-11-13-19(18)25-9/h10-17,21H,1-9H3,(H,22,32).
What are the key properties of 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide?
2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide has a molecular weight of 509.54 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[di(propan-2-yloxy)phosphoryl]-N-(2-methoxyphenyl)ethanethioamide is sourced from PubChem (CID 54403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).