4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide

C11H9FN2OS2 — CID 73253852

IUPAC4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide
SMILESCOc1ccc(-c2csc(C(N)=S)n2)cc1F
InChIInChI=1S/C11H9FN2OS2/c1-15-9-3-2-6(4-7(9)12)8-5-17-11(14-8)10(13)16/h2-5H,1H3,(H2,13,16)
InChIKeyDTRPKQRLNOQIRC-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.59
Rot. Bonds3

About 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide

4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide (PubChem CID 73253852) has the molecular formula C11H9FN2OS2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide
PubChem CID73253852
Molecular FormulaC11H9FN2OS2
Molecular Weight268.34 g/mol
Exact Mass268.01
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide
SMILESCOc1ccc(-c2csc(C(N)=S)n2)cc1F
InChIInChI=1S/C11H9FN2OS2/c1-15-9-3-2-6(4-7(9)12)8-5-17-11(14-8)10(13)16/h2-5H,1H3,(H2,13,16)
InChIKeyDTRPKQRLNOQIRC-UHFFFAOYSA-N
XLogP2.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
4-(3-fluoro-4-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 31263109
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine
CID 55132526
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4613320
2-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 46245962
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119271820
4-(3-fluoro-4-methoxyphenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,3-thiazole
CID 103597527
4-(3-fluoro-4-methoxyphenyl)-6-methylpyrimidine-2-carboxamide
CID 116897045
1-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119271809
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
CID 82083568

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide (CID 73253852) is 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide is COc1ccc(-c2csc(C(N)=S)n2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide?
The InChIKey is DTRPKQRLNOQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS2/c1-15-9-3-2-6(4-7(9)12)8-5-17-11(14-8)10(13)16/h2-5H,1H3,(H2,13,16).
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide?
4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide has a molecular weight of 268.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide is sourced from PubChem (CID 73253852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).