nonyl N-phenylcarbamodithioate

C16H25NS2 — CID 12948617

IUPACnonyl N-phenylcarbamodithioate
SMILESCCCCCCCCCSC(=S)Nc1ccccc1
InChIInChI=1S/C16H25NS2/c1-2-3-4-5-6-7-11-14-19-16(18)17-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,17,18)
InChIKeyWWMHHLTXVCUWTC-UHFFFAOYSA-N
MW295.52 g/mol
LogP5.87
Rot. Bonds9

About nonyl N-phenylcarbamodithioate

nonyl N-phenylcarbamodithioate (PubChem CID 12948617) has the molecular formula C16H25NS2 and a molecular weight of 295.52 g/mol. Its IUPAC name is nonyl N-phenylcarbamodithioate.

Molecular Properties

Compound Namenonyl N-phenylcarbamodithioate
PubChem CID12948617
Molecular FormulaC16H25NS2
Molecular Weight295.52 g/mol
Exact Mass295.14
IUPAC Namenonyl N-phenylcarbamodithioate
SMILESCCCCCCCCCSC(=S)Nc1ccccc1
InChIInChI=1S/C16H25NS2/c1-2-3-4-5-6-7-11-14-19-16(18)17-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,17,18)
InChIKeyWWMHHLTXVCUWTC-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-phenylcarbamodithioate
CID 86226187
S-heptyl N-phenylcarbamothioate
CID 118643411
N-phenyloctanethioamide
CID 3767527
octyl nonanedithioate
CID 3826272
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
octyl 3,3-diphenylprop-2-enedithioate
CID 102189607
1,1-dibutyl-3-phenylthiourea
CID 3101699
S-decyl benzenecarbothioate
CID 11616108
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
2-dodecyl-1-phenylguanidine
CID 101076594
butyl benzenecarbodithioate
CID 578502

Frequently Asked Questions

What is the IUPAC name of nonyl N-phenylcarbamodithioate?
The IUPAC name of nonyl N-phenylcarbamodithioate (CID 12948617) is nonyl N-phenylcarbamodithioate.
What is the SMILES notation for nonyl N-phenylcarbamodithioate?
The canonical SMILES for nonyl N-phenylcarbamodithioate is CCCCCCCCCSC(=S)Nc1ccccc1.
What is the InChIKey of nonyl N-phenylcarbamodithioate?
The InChIKey is WWMHHLTXVCUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS2/c1-2-3-4-5-6-7-11-14-19-16(18)17-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,17,18).
What are the key properties of nonyl N-phenylcarbamodithioate?
nonyl N-phenylcarbamodithioate has a molecular weight of 295.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl N-phenylcarbamodithioate is sourced from PubChem (CID 12948617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).