S-dodecyl N-butylcarbamothioate

C17H35NOS — CID 14205211

IUPACS-dodecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCSC(=O)NCCCC
InChIInChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-20-17(19)18-15-6-4-2/h3-16H2,1-2H3,(H,18,19)
InChIKeyYBQFEVVSSINMTD-UHFFFAOYSA-N
MW301.54 g/mol
LogP6.15
Rot. Bonds14

About S-dodecyl N-butylcarbamothioate

S-dodecyl N-butylcarbamothioate (PubChem CID 14205211) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is S-dodecyl N-butylcarbamothioate.

Molecular Properties

Compound NameS-dodecyl N-butylcarbamothioate
PubChem CID14205211
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC NameS-dodecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCSC(=O)NCCCC
InChIInChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-20-17(19)18-15-6-4-2/h3-16H2,1-2H3,(H,18,19)
InChIKeyYBQFEVVSSINMTD-UHFFFAOYSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.54
LogP ≤ 56.15
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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Frequently Asked Questions

What is the IUPAC name of S-dodecyl N-butylcarbamothioate?
The IUPAC name of S-dodecyl N-butylcarbamothioate (CID 14205211) is S-dodecyl N-butylcarbamothioate.
What is the SMILES notation for S-dodecyl N-butylcarbamothioate?
The canonical SMILES for S-dodecyl N-butylcarbamothioate is CCCCCCCCCCCCSC(=O)NCCCC.
What is the InChIKey of S-dodecyl N-butylcarbamothioate?
The InChIKey is YBQFEVVSSINMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-20-17(19)18-15-6-4-2/h3-16H2,1-2H3,(H,18,19).
What are the key properties of S-dodecyl N-butylcarbamothioate?
S-dodecyl N-butylcarbamothioate has a molecular weight of 301.54 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl N-butylcarbamothioate is sourced from PubChem (CID 14205211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).