4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide

C11H9ClFN3S2 — CID 89394600

IUPAC4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide
SMILESCN(C)C(=S)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C11H9ClFN3S2/c1-16(2)11(17)8-9(12)15-10(18-8)6-3-7(13)5-14-4-6/h3-5H,1-2H3
InChIKeyYSDPGIYCQKXLLY-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.23
Rot. Bonds2

About 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide

4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide (PubChem CID 89394600) has the molecular formula C11H9ClFN3S2 and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide
PubChem CID89394600
Molecular FormulaC11H9ClFN3S2
Molecular Weight301.80 g/mol
Exact Mass300.99
IUPAC Name4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide
SMILESCN(C)C(=S)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C11H9ClFN3S2/c1-16(2)11(17)8-9(12)15-10(18-8)6-3-7(13)5-14-4-6/h3-5H,1-2H3
InChIKeyYSDPGIYCQKXLLY-UHFFFAOYSA-N
XLogP3.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide (CID 89394600) is 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide is CN(C)C(=S)c1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide?
The InChIKey is YSDPGIYCQKXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3S2/c1-16(2)11(17)8-9(12)15-10(18-8)6-3-7(13)5-14-4-6/h3-5H,1-2H3.
What are the key properties of 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide?
4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide has a molecular weight of 301.80 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 89394600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).