propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate

C18H22N2S — CID 44574699

IUPACpropan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate
SMILESCC/N=C(/Nc1ccc(-c2ccccc2)cc1)SC(C)C
InChIInChI=1S/C18H22N2S/c1-4-19-18(21-14(2)3)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,19,20)
InChIKeyJGMBSMGABITDMB-UHFFFAOYSA-N
MW298.46 g/mol
LogP5.28
Rot. Bonds4

About propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate

propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate (PubChem CID 44574699) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate.

Molecular Properties

Compound Namepropan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate
PubChem CID44574699
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Namepropan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate
SMILESCC/N=C(/Nc1ccc(-c2ccccc2)cc1)SC(C)C
InChIInChI=1S/C18H22N2S/c1-4-19-18(21-14(2)3)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,19,20)
InChIKeyJGMBSMGABITDMB-UHFFFAOYSA-N
XLogP5.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate?
The IUPAC name of propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate (CID 44574699) is propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate.
What is the SMILES notation for propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate?
The canonical SMILES for propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate is CC/N=C(/Nc1ccc(-c2ccccc2)cc1)SC(C)C.
What is the InChIKey of propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate?
The InChIKey is JGMBSMGABITDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-4-19-18(21-14(2)3)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,19,20).
What are the key properties of propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate?
propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate has a molecular weight of 298.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate is sourced from PubChem (CID 44574699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).