N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide

C18H18N2OS — CID 19899252

IUPACN-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide
SMILESCCc1cc(N(C=O)c2ccccc2)cc(CC)c1N=C=S
InChIInChI=1S/C18H18N2OS/c1-3-14-10-17(11-15(4-2)18(14)19-12-22)20(13-21)16-8-6-5-7-9-16/h5-11,13H,3-4H2,1-2H3
InChIKeyKHEGOGIYABVCDF-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.84
Rot. Bonds6

About N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide

N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide (PubChem CID 19899252) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide.

Molecular Properties

Compound NameN-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide
PubChem CID19899252
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide
SMILESCCc1cc(N(C=O)c2ccccc2)cc(CC)c1N=C=S
InChIInChI=1S/C18H18N2OS/c1-3-14-10-17(11-15(4-2)18(14)19-12-22)20(13-21)16-8-6-5-7-9-16/h5-11,13H,3-4H2,1-2H3
InChIKeyKHEGOGIYABVCDF-UHFFFAOYSA-N
XLogP4.84
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide?
The IUPAC name of N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide (CID 19899252) is N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide.
What is the SMILES notation for N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide?
The canonical SMILES for N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide is CCc1cc(N(C=O)c2ccccc2)cc(CC)c1N=C=S.
What is the InChIKey of N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide?
The InChIKey is KHEGOGIYABVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-3-14-10-17(11-15(4-2)18(14)19-12-22)20(13-21)16-8-6-5-7-9-16/h5-11,13H,3-4H2,1-2H3.
What are the key properties of N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide?
N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide has a molecular weight of 310.42 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-diethyl-4-isothiocyanatophenyl)-N-phenylformamide is sourced from PubChem (CID 19899252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).