3-butyl-2H-1,3-thiazole-2-carbothialdehyde

C8H13NS2 — CID 174795984

IUPAC3-butyl-2H-1,3-thiazole-2-carbothialdehyde
SMILESCCCCN1C=CSC1C=S
InChIInChI=1S/C8H13NS2/c1-2-3-4-9-5-6-11-8(9)7-10/h5-8H,2-4H2,1H3
InChIKeyOFIUXJNQTKXMLO-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.63
Rot. Bonds4

About 3-butyl-2H-1,3-thiazole-2-carbothialdehyde

3-butyl-2H-1,3-thiazole-2-carbothialdehyde (PubChem CID 174795984) has the molecular formula C8H13NS2 and a molecular weight of 187.33 g/mol. Its IUPAC name is 3-butyl-2H-1,3-thiazole-2-carbothialdehyde.

Molecular Properties

Compound Name3-butyl-2H-1,3-thiazole-2-carbothialdehyde
PubChem CID174795984
Molecular FormulaC8H13NS2
Molecular Weight187.33 g/mol
Exact Mass187.05
IUPAC Name3-butyl-2H-1,3-thiazole-2-carbothialdehyde
SMILESCCCCN1C=CSC1C=S
InChIInChI=1S/C8H13NS2/c1-2-3-4-9-5-6-11-8(9)7-10/h5-8H,2-4H2,1H3
InChIKeyOFIUXJNQTKXMLO-UHFFFAOYSA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2H-1,3-thiazole-2-carbothialdehyde?
The IUPAC name of 3-butyl-2H-1,3-thiazole-2-carbothialdehyde (CID 174795984) is 3-butyl-2H-1,3-thiazole-2-carbothialdehyde.
What is the SMILES notation for 3-butyl-2H-1,3-thiazole-2-carbothialdehyde?
The canonical SMILES for 3-butyl-2H-1,3-thiazole-2-carbothialdehyde is CCCCN1C=CSC1C=S.
What is the InChIKey of 3-butyl-2H-1,3-thiazole-2-carbothialdehyde?
The InChIKey is OFIUXJNQTKXMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS2/c1-2-3-4-9-5-6-11-8(9)7-10/h5-8H,2-4H2,1H3.
What are the key properties of 3-butyl-2H-1,3-thiazole-2-carbothialdehyde?
3-butyl-2H-1,3-thiazole-2-carbothialdehyde has a molecular weight of 187.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2H-1,3-thiazole-2-carbothialdehyde is sourced from PubChem (CID 174795984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).