1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C30H28F3N2O4PS — CID 7171152

IUPAC1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCOc1ccccc1[C@H](NC(=S)Nc1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H28F3N2O4PS/c1-2-21-37-27-20-12-9-17-24(27)28(35-29(41)34-26-19-11-10-18-25(26)30(31,32)33)40(36,38-22-13-5-3-6-14-22)39-23-15-7-4-8-16-23/h3-20,28H,2,21H2,1H3,(H2,34,35,41)/t28-/m1/s1
InChIKeyRZWGFKYOGXAAGO-MUUNZHRXSA-N
MW600.60 g/mol
LogP8.83
Rot. Bonds11

About 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7171152) has the molecular formula C30H28F3N2O4PS and a molecular weight of 600.60 g/mol. Its IUPAC name is 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7171152
Molecular FormulaC30H28F3N2O4PS
Molecular Weight600.60 g/mol
Exact Mass600.15
IUPAC Name1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCOc1ccccc1[C@H](NC(=S)Nc1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H28F3N2O4PS/c1-2-21-37-27-20-12-9-17-24(27)28(35-29(41)34-26-19-11-10-18-25(26)30(31,32)33)40(36,38-22-13-5-3-6-14-22)39-23-15-7-4-8-16-23/h3-20,28H,2,21H2,1H3,(H2,34,35,41)/t28-/m1/s1
InChIKeyRZWGFKYOGXAAGO-MUUNZHRXSA-N
XLogP8.83
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7171152) is 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is CCCOc1ccccc1[C@H](NC(=S)Nc1ccccc1C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RZWGFKYOGXAAGO-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28F3N2O4PS/c1-2-21-37-27-20-12-9-17-24(27)28(35-29(41)34-26-19-11-10-18-25(26)30(31,32)33)40(36,38-22-13-5-3-6-14-22)39-23-15-7-4-8-16-23/h3-20,28H,2,21H2,1H3,(H2,34,35,41)/t28-/m1/s1.
What are the key properties of 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 600.60 g/mol, XLogP of 8.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-diphenoxyphosphoryl-(2-propoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7171152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).