1-diphenoxyphosphoryl-3-propan-2-ylthiourea

C16H19N2O3PS — CID 139197223

IUPAC1-diphenoxyphosphoryl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H19N2O3PS/c1-13(2)17-16(23)18-22(19,20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19,23)
InChIKeySYEKMGHJVSZTJC-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.12
Rot. Bonds6

About 1-diphenoxyphosphoryl-3-propan-2-ylthiourea

1-diphenoxyphosphoryl-3-propan-2-ylthiourea (PubChem CID 139197223) has the molecular formula C16H19N2O3PS and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-diphenoxyphosphoryl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-diphenoxyphosphoryl-3-propan-2-ylthiourea
PubChem CID139197223
Molecular FormulaC16H19N2O3PS
Molecular Weight350.38 g/mol
Exact Mass350.09
IUPAC Name1-diphenoxyphosphoryl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H19N2O3PS/c1-13(2)17-16(23)18-22(19,20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19,23)
InChIKeySYEKMGHJVSZTJC-UHFFFAOYSA-N
XLogP4.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea
CID 4269235
phenyl N-(propan-2-ylcarbamothioyl)carbamate
CID 21284116
(2R)-N-diphenoxyphosphorylpropan-2-amine;hydron
CID 139084842
N-diphenoxyphosphoryl-1-phenylethanamine
CID 4689320
3-hydroxyiminobutan-2-yl(phenoxy)phosphinic acid
CID 169084705
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
2-methylpropane;triphenyl phosphate
CID 91193965
N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide
CID 141224594
1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea
CID 2781520
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
2-(diphenoxyphosphorylcarbamoylamino)-2-(4-hydroxyphenyl)acetic acid
CID 21388352

Frequently Asked Questions

What is the IUPAC name of 1-diphenoxyphosphoryl-3-propan-2-ylthiourea?
The IUPAC name of 1-diphenoxyphosphoryl-3-propan-2-ylthiourea (CID 139197223) is 1-diphenoxyphosphoryl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-diphenoxyphosphoryl-3-propan-2-ylthiourea?
The canonical SMILES for 1-diphenoxyphosphoryl-3-propan-2-ylthiourea is CC(C)NC(=S)NP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-diphenoxyphosphoryl-3-propan-2-ylthiourea?
The InChIKey is SYEKMGHJVSZTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O3PS/c1-13(2)17-16(23)18-22(19,20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19,23).
What are the key properties of 1-diphenoxyphosphoryl-3-propan-2-ylthiourea?
1-diphenoxyphosphoryl-3-propan-2-ylthiourea has a molecular weight of 350.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenoxyphosphoryl-3-propan-2-ylthiourea is sourced from PubChem (CID 139197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).