ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate

C21H32NPS — CID 134917246

IUPACethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
SMILESCCS/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H32NPS/c1-2-24-21(22-18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3,6-7,12-13,19-20H,2,4-5,8-11,14-17H2,1H3/b22-21-
InChIKeyJOJRMKZWESZASM-DQRAZIAOSA-N
MW361.53 g/mol
LogP7.57
Rot. Bonds5

About ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate

ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate (PubChem CID 134917246) has the molecular formula C21H32NPS and a molecular weight of 361.53 g/mol. Its IUPAC name is ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate.

Molecular Properties

Compound Nameethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
PubChem CID134917246
Molecular FormulaC21H32NPS
Molecular Weight361.53 g/mol
Exact Mass361.20
IUPAC Nameethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
SMILESCCS/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H32NPS/c1-2-24-21(22-18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3,6-7,12-13,19-20H,2,4-5,8-11,14-17H2,1H3/b22-21-
InChIKeyJOJRMKZWESZASM-DQRAZIAOSA-N
XLogP7.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The IUPAC name of ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate (CID 134917246) is ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate.
What is the SMILES notation for ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The canonical SMILES for ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate is CCS/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The InChIKey is JOJRMKZWESZASM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H32NPS/c1-2-24-21(22-18-12-6-3-7-13-18)23(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3,6-7,12-13,19-20H,2,4-5,8-11,14-17H2,1H3/b22-21-.
What are the key properties of ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate has a molecular weight of 361.53 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate is sourced from PubChem (CID 134917246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).