phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate

C18H22N2O2S — CID 3825903

IUPACphenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
SMILES[H]/N=C(/Sc1ccccc1)N(CCCOC)Cc1ccc(O)cc1
InChIInChI=1S/C18H22N2O2S/c1-22-13-5-12-20(14-15-8-10-16(21)11-9-15)18(19)23-17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-14H2,1H3/b19-18+
InChIKeyIBXCWFFOIMUPNK-VHEBQXMUSA-N
MW330.45 g/mol
LogP3.96
Rot. Bonds7

About phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate

phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate (PubChem CID 3825903) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate.

Molecular Properties

Compound Namephenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
PubChem CID3825903
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Namephenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
SMILES[H]/N=C(/Sc1ccccc1)N(CCCOC)Cc1ccc(O)cc1
InChIInChI=1S/C18H22N2O2S/c1-22-13-5-12-20(14-15-8-10-16(21)11-9-15)18(19)23-17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-14H2,1H3/b19-18+
InChIKeyIBXCWFFOIMUPNK-VHEBQXMUSA-N
XLogP3.96
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
CID 3823168
phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate
CID 3414606
3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
CID 125447004
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
3-[benzoyl(3-methoxypropyl)amino]propanoic acid
CID 82324502
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
benzyl(methoxymethyl)carbamic acid
CID 67355531
2-amino-N-(2-methoxyethyl)-N-(3-methoxypropyl)-3-phenylpropanamide
CID 60980750
2-amino-N-(2-methoxyethyl)-N-(3-phenylpropyl)acetamide
CID 119307588
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The IUPAC name of phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate (CID 3825903) is phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate.
What is the SMILES notation for phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The canonical SMILES for phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate is [H]/N=C(/Sc1ccccc1)N(CCCOC)Cc1ccc(O)cc1.
What is the InChIKey of phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The InChIKey is IBXCWFFOIMUPNK-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-22-13-5-12-20(14-15-8-10-16(21)11-9-15)18(19)23-17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-14H2,1H3/b19-18+.
What are the key properties of phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate has a molecular weight of 330.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate is sourced from PubChem (CID 3825903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).