(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate

C18H22N2S — CID 8776114

IUPAC(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
SMILESCC(C)c1ccc(CS/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-14(2)17-10-8-16(9-11-17)13-21-18(19)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,19,20)
InChIKeyXZYDXHVFNWBWGY-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.56
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate

(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate (PubChem CID 8776114) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
PubChem CID8776114
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
SMILESCC(C)c1ccc(CS/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2S/c1-14(2)17-10-8-16(9-11-17)13-21-18(19)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,19,20)
InChIKeyXZYDXHVFNWBWGY-UHFFFAOYSA-N
XLogP4.56
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.56
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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Related Compounds

(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776119
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
benzyl N'-(propan-2-ylideneamino)carbamimidothioate
CID 5385994
benzyl N'-phenylcarbamimidothioate
CID 8774856
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775212

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate?
The IUPAC name of (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate (CID 8776114) is (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate is CC(C)c1ccc(CS/C(N)=N/Cc2ccccc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate?
The InChIKey is XZYDXHVFNWBWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14(2)17-10-8-16(9-11-17)13-21-18(19)20-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,19,20).
What are the key properties of (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate?
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate has a molecular weight of 298.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate is sourced from PubChem (CID 8776114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).