heptyl N-phenylcarbamodithioate

C14H21NS2 — CID 86226187

IUPACheptyl N-phenylcarbamodithioate
SMILESCCCCCCCSC(=S)Nc1ccccc1
InChIInChI=1S/C14H21NS2/c1-2-3-4-5-9-12-17-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)
InChIKeyXSHVFLIZOMUILD-UHFFFAOYSA-N
MW267.46 g/mol
LogP5.09
Rot. Bonds7

About heptyl N-phenylcarbamodithioate

heptyl N-phenylcarbamodithioate (PubChem CID 86226187) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is heptyl N-phenylcarbamodithioate.

Molecular Properties

Compound Nameheptyl N-phenylcarbamodithioate
PubChem CID86226187
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Nameheptyl N-phenylcarbamodithioate
SMILESCCCCCCCSC(=S)Nc1ccccc1
InChIInChI=1S/C14H21NS2/c1-2-3-4-5-9-12-17-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)
InChIKeyXSHVFLIZOMUILD-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.46
LogP ≤ 55.09
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

nonyl N-phenylcarbamodithioate
CID 12948617
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 heptyl N-phenylcarbamodithioate?
The IUPAC name of heptyl N-phenylcarbamodithioate (CID 86226187) is heptyl N-phenylcarbamodithioate.
What is the SMILES notation for heptyl N-phenylcarbamodithioate?
The canonical SMILES for heptyl N-phenylcarbamodithioate is CCCCCCCSC(=S)Nc1ccccc1.
What is the InChIKey of heptyl N-phenylcarbamodithioate?
The InChIKey is XSHVFLIZOMUILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-2-3-4-5-9-12-17-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16).
What are the key properties of heptyl N-phenylcarbamodithioate?
heptyl N-phenylcarbamodithioate has a molecular weight of 267.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-phenylcarbamodithioate is sourced from PubChem (CID 86226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).