1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea

C21H29N4OPS — CID 134471354

IUPAC1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea
SMILESCC(C)N1c2ccccc2N(C(C)C)P1OCCNC(=S)Nc1ccccc1
InChIInChI=1S/C21H29N4OPS/c1-16(2)24-19-12-8-9-13-20(19)25(17(3)4)27(24)26-15-14-22-21(28)23-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3,(H2,22,23,28)
InChIKeyKECHSHLYTLRCJY-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.36
Rot. Bonds7

About 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea

1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea (PubChem CID 134471354) has the molecular formula C21H29N4OPS and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea
PubChem CID134471354
Molecular FormulaC21H29N4OPS
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea
SMILESCC(C)N1c2ccccc2N(C(C)C)P1OCCNC(=S)Nc1ccccc1
InChIInChI=1S/C21H29N4OPS/c1-16(2)24-19-12-8-9-13-20(19)25(17(3)4)27(24)26-15-14-22-21(28)23-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3,(H2,22,23,28)
InChIKeyKECHSHLYTLRCJY-UHFFFAOYSA-N
XLogP5.36
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1-ethyl-3-methyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-3-phenylthiourea
CID 166839849
2-chloro-1,3-diphenyl-1,3,2-diazaphospholidine;1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-3-phenylthiourea;1-(2-hydroxyethyl)-3-phenylthiourea
CID 162248290
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-N-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]oxy]ethyl]-1-N'-phenylethene-1,1-diamine
CID 134475570
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea
CID 134274763
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea (CID 134471354) is 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea is CC(C)N1c2ccccc2N(C(C)C)P1OCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea?
The InChIKey is KECHSHLYTLRCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4OPS/c1-16(2)24-19-12-8-9-13-20(19)25(17(3)4)27(24)26-15-14-22-21(28)23-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3,(H2,22,23,28).
What are the key properties of 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea?
1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea has a molecular weight of 416.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea is sourced from PubChem (CID 134471354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).