naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate

C22H24N2O2S — CID 3823168

IUPACnaphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
SMILES[H]/N=C(/Sc1ccc2ccccc2c1)N(CCCOC)Cc1ccc(O)cc1
InChIInChI=1S/C22H24N2O2S/c1-26-14-4-13-24(16-17-7-10-20(25)11-8-17)22(23)27-21-12-9-18-5-2-3-6-19(18)15-21/h2-3,5-12,15,23,25H,4,13-14,16H2,1H3/b23-22+
InChIKeySXOAXARBMIBBTR-GHVJWSGMSA-N
MW380.51 g/mol
LogP5.11
Rot. Bonds7

About naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate

naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate (PubChem CID 3823168) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
PubChem CID3823168
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Namenaphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
SMILES[H]/N=C(/Sc1ccc2ccccc2c1)N(CCCOC)Cc1ccc(O)cc1
InChIInChI=1S/C22H24N2O2S/c1-26-14-4-13-24(16-17-7-10-20(25)11-8-17)22(23)27-21-12-9-18-5-2-3-6-19(18)15-21/h2-3,5-12,15,23,25H,4,13-14,16H2,1H3/b23-22+
InChIKeySXOAXARBMIBBTR-GHVJWSGMSA-N
XLogP5.11
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.11
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

phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
CID 3825903
phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate
CID 3414606
1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
CID 57262817
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
CID 125447004
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
4-[[2-aminoethyl(naphthalen-2-ylmethyl)amino]methyl]phenol
CID 102493799
N-[(4-hydroxyphenyl)methyl]-N-methyl-2-naphthalen-2-yloxyacetamide
CID 51114602
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
3-hydroxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 54989912
N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-methylpyridine-2-carboxamide
CID 131912051
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The IUPAC name of naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate (CID 3823168) is naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate.
What is the SMILES notation for naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The canonical SMILES for naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate is [H]/N=C(/Sc1ccc2ccccc2c1)N(CCCOC)Cc1ccc(O)cc1.
What is the InChIKey of naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
The InChIKey is SXOAXARBMIBBTR-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-26-14-4-13-24(16-17-7-10-20(25)11-8-17)22(23)27-21-12-9-18-5-2-3-6-19(18)15-21/h2-3,5-12,15,23,25H,4,13-14,16H2,1H3/b23-22+.
What are the key properties of naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate?
naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate has a molecular weight of 380.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate is sourced from PubChem (CID 3823168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).