1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea

C17H20N3O2PS — CID 171365830

IUPAC1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20N3O2PS/c1-2-18-17(24)20-19-16(21)13-23(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,21)(H2,18,20,24)
InChIKeyKEFPSMYCBMGZNN-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.52
Rot. Bonds5

About 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea

1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea (PubChem CID 171365830) has the molecular formula C17H20N3O2PS and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea
PubChem CID171365830
Molecular FormulaC17H20N3O2PS
Molecular Weight361.41 g/mol
Exact Mass361.10
IUPAC Name1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20N3O2PS/c1-2-18-17(24)20-19-16(21)13-23(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,21)(H2,18,20,24)
InChIKeyKEFPSMYCBMGZNN-UHFFFAOYSA-N
XLogP1.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea (CID 171365830) is 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea?
The InChIKey is KEFPSMYCBMGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O2PS/c1-2-18-17(24)20-19-16(21)13-23(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea?
1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea has a molecular weight of 361.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea is sourced from PubChem (CID 171365830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).