S-heptyl N-phenylcarbamothioate

C14H21NOS — CID 118643411

IUPACS-heptyl N-phenylcarbamothioate
SMILESCCCCCCCSC(=O)Nc1ccccc1
InChIInChI=1S/C14H21NOS/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)
InChIKeyCUDDGEBPOREORJ-UHFFFAOYSA-N
MW251.40 g/mol
LogP4.92
Rot. Bonds7

About S-heptyl N-phenylcarbamothioate

S-heptyl N-phenylcarbamothioate (PubChem CID 118643411) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is S-heptyl N-phenylcarbamothioate.

Molecular Properties

Compound NameS-heptyl N-phenylcarbamothioate
PubChem CID118643411
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameS-heptyl N-phenylcarbamothioate
SMILESCCCCCCCSC(=O)Nc1ccccc1
InChIInChI=1S/C14H21NOS/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)
InChIKeyCUDDGEBPOREORJ-UHFFFAOYSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
CID 58663793
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
CID 58663829
S-decyl benzenecarbothioate
CID 11616108
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
1-(octanoylamino)-3-phenylurea
CID 5130887
N-phenyldec-2-enamide
CID 72974313
1-dodecyl-3-phenylurea
CID 3697946
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
(Z)-N-phenyloctadec-9-enamide
CID 5354590

Frequently Asked Questions

What is the IUPAC name of S-heptyl N-phenylcarbamothioate?
The IUPAC name of S-heptyl N-phenylcarbamothioate (CID 118643411) is S-heptyl N-phenylcarbamothioate.
What is the SMILES notation for S-heptyl N-phenylcarbamothioate?
The canonical SMILES for S-heptyl N-phenylcarbamothioate is CCCCCCCSC(=O)Nc1ccccc1.
What is the InChIKey of S-heptyl N-phenylcarbamothioate?
The InChIKey is CUDDGEBPOREORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/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 S-heptyl N-phenylcarbamothioate?
S-heptyl N-phenylcarbamothioate has a molecular weight of 251.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-heptyl N-phenylcarbamothioate is sourced from PubChem (CID 118643411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).