1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea

C15H27N4OPS — CID 134274763

IUPAC1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea
SMILESCCN(C)P(OCCNC(=S)Nc1ccccc1)N(C)CC
InChIInChI=1S/C15H27N4OPS/c1-5-18(3)21(19(4)6-2)20-13-12-16-15(22)17-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3,(H2,16,17,22)
InChIKeyMDEPFNRCNYLBJW-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.12
Rot. Bonds9

About 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea

1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea (PubChem CID 134274763) has the molecular formula C15H27N4OPS and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea
PubChem CID134274763
Molecular FormulaC15H27N4OPS
Molecular Weight342.45 g/mol
Exact Mass342.16
IUPAC Name1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea
SMILESCCN(C)P(OCCNC(=S)Nc1ccccc1)N(C)CC
InChIInChI=1S/C15H27N4OPS/c1-5-18(3)21(19(4)6-2)20-13-12-16-15(22)17-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3,(H2,16,17,22)
InChIKeyMDEPFNRCNYLBJW-UHFFFAOYSA-N
XLogP3.12
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.12
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-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
CID 92541792
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
1-[2-[[1,3-di(propan-2-yl)-1,3,2-benzodiazaphosphol-2-yl]oxy]ethyl]-3-phenylthiourea
CID 134471354

Frequently Asked Questions

What is the IUPAC name of 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea (CID 134274763) is 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea is CCN(C)P(OCCNC(=S)Nc1ccccc1)N(C)CC.
What is the InChIKey of 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea?
The InChIKey is MDEPFNRCNYLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N4OPS/c1-5-18(3)21(19(4)6-2)20-13-12-16-15(22)17-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3,(H2,16,17,22).
What are the key properties of 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea?
1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea has a molecular weight of 342.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea is sourced from PubChem (CID 134274763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).