naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride

C28H45ClN2S — CID 54603590

IUPACnaphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride
SMILESCCCCCCCC/N=C(\NCCCCCCCC)SCc1cccc2ccccc12.Cl
InChIInChI=1S/C28H44N2S.ClH/c1-3-5-7-9-11-15-22-29-28(30-23-16-12-10-8-6-4-2)31-24-26-20-17-19-25-18-13-14-21-27(25)26;/h13-14,17-21H,3-12,15-16,22-24H2,1-2H3,(H,29,30);1H
InChIKeyWRTZVQIEXDVSPZ-UHFFFAOYSA-N
MW477.20 g/mol
LogP9.16
Rot. Bonds16

About naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride

naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride (PubChem CID 54603590) has the molecular formula C28H45ClN2S and a molecular weight of 477.20 g/mol. Its IUPAC name is naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride
PubChem CID54603590
Molecular FormulaC28H45ClN2S
Molecular Weight477.20 g/mol
Exact Mass476.30
IUPAC Namenaphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride
SMILESCCCCCCCC/N=C(\NCCCCCCCC)SCc1cccc2ccccc12.Cl
InChIInChI=1S/C28H44N2S.ClH/c1-3-5-7-9-11-15-22-29-28(30-23-16-12-10-8-6-4-2)31-24-26-20-17-19-25-18-13-14-21-27(25)26;/h13-14,17-21H,3-12,15-16,22-24H2,1-2H3,(H,29,30);1H
InChIKeyWRTZVQIEXDVSPZ-UHFFFAOYSA-N
XLogP9.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.20
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride?
The IUPAC name of naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride (CID 54603590) is naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride.
What is the SMILES notation for naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride?
The canonical SMILES for naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride is CCCCCCCC/N=C(\NCCCCCCCC)SCc1cccc2ccccc12.Cl.
What is the InChIKey of naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride?
The InChIKey is WRTZVQIEXDVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2S.ClH/c1-3-5-7-9-11-15-22-29-28(30-23-16-12-10-8-6-4-2)31-24-26-20-17-19-25-18-13-14-21-27(25)26;/h13-14,17-21H,3-12,15-16,22-24H2,1-2H3,(H,29,30);1H.
What are the key properties of naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride?
naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride has a molecular weight of 477.20 g/mol, XLogP of 9.16, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl N,N'-dioctylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 54603590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).