S-dodecyl pyrimidine-5-carbothioate

C17H28N2OS — CID 102109264

IUPACS-dodecyl pyrimidine-5-carbothioate
SMILESCCCCCCCCCCCCSC(=O)c1cncnc1
InChIInChI=1S/C17H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-17(20)16-13-18-15-19-14-16/h13-15H,2-12H2,1H3
InChIKeyCWYUTCRZVBMQOX-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.27
Rot. Bonds12

About S-dodecyl pyrimidine-5-carbothioate

S-dodecyl pyrimidine-5-carbothioate (PubChem CID 102109264) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is S-dodecyl pyrimidine-5-carbothioate.

Molecular Properties

Compound NameS-dodecyl pyrimidine-5-carbothioate
PubChem CID102109264
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameS-dodecyl pyrimidine-5-carbothioate
SMILESCCCCCCCCCCCCSC(=O)c1cncnc1
InChIInChI=1S/C17H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-17(20)16-13-18-15-19-14-16/h13-15H,2-12H2,1H3
InChIKeyCWYUTCRZVBMQOX-UHFFFAOYSA-N
XLogP5.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pyrimidine-5-carbothioate?
The IUPAC name of S-dodecyl pyrimidine-5-carbothioate (CID 102109264) is S-dodecyl pyrimidine-5-carbothioate.
What is the SMILES notation for S-dodecyl pyrimidine-5-carbothioate?
The canonical SMILES for S-dodecyl pyrimidine-5-carbothioate is CCCCCCCCCCCCSC(=O)c1cncnc1.
What is the InChIKey of S-dodecyl pyrimidine-5-carbothioate?
The InChIKey is CWYUTCRZVBMQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-17(20)16-13-18-15-19-14-16/h13-15H,2-12H2,1H3.
What are the key properties of S-dodecyl pyrimidine-5-carbothioate?
S-dodecyl pyrimidine-5-carbothioate has a molecular weight of 308.49 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl pyrimidine-5-carbothioate is sourced from PubChem (CID 102109264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).