1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea

C16H25N2O5PS — CID 102228703

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea
SMILESCC(CO)(CO)NC(=S)N[P+]1([O-])OCC(C)(C)C(c2ccccc2)O1
InChIInChI=1S/C16H25N2O5PS/c1-15(2)11-22-24(21,18-14(25)17-16(3,9-19)10-20)23-13(15)12-7-5-4-6-8-12/h4-8,13,19-20H,9-11H2,1-3H3,(H2,17,18,21,25)
InChIKeyTUFCEXDLVKKLPN-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.05
Rot. Bonds5

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea (PubChem CID 102228703) has the molecular formula C16H25N2O5PS and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea
PubChem CID102228703
Molecular FormulaC16H25N2O5PS
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea
SMILESCC(CO)(CO)NC(=S)N[P+]1([O-])OCC(C)(C)C(c2ccccc2)O1
InChIInChI=1S/C16H25N2O5PS/c1-15(2)11-22-24(21,18-14(25)17-16(3,9-19)10-20)23-13(15)12-7-5-4-6-8-12/h4-8,13,19-20H,9-11H2,1-3H3,(H2,17,18,21,25)
InChIKeyTUFCEXDLVKKLPN-UHFFFAOYSA-N
XLogP1.05
TPSA106.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea (CID 102228703) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea is CC(CO)(CO)NC(=S)N[P+]1([O-])OCC(C)(C)C(c2ccccc2)O1.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea?
The InChIKey is TUFCEXDLVKKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O5PS/c1-15(2)11-22-24(21,18-14(25)17-16(3,9-19)10-20)23-13(15)12-7-5-4-6-8-12/h4-8,13,19-20H,9-11H2,1-3H3,(H2,17,18,21,25).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea has a molecular weight of 388.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5,5-dimethyl-2-oxido-4-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)thiourea is sourced from PubChem (CID 102228703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).