2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide

C12H12N2O2S2 — CID 82515938

IUPAC2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
SMILESCOc1ccc(-c2nc(C(N)=S)cs2)cc1OC
InChIInChI=1S/C12H12N2O2S2/c1-15-9-4-3-7(5-10(9)16-2)12-14-8(6-18-12)11(13)17/h3-6H,1-2H3,(H2,13,17)
InChIKeyRCTCQCMQNVJQNG-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.46
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide (PubChem CID 82515938) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
PubChem CID82515938
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
SMILESCOc1ccc(-c2nc(C(N)=S)cs2)cc1OC
InChIInChI=1S/C12H12N2O2S2/c1-15-9-4-3-7(5-10(9)16-2)12-14-8(6-18-12)11(13)17/h3-6H,1-2H3,(H2,13,17)
InChIKeyRCTCQCMQNVJQNG-UHFFFAOYSA-N
XLogP2.46
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbothioamide
CID 82515868
N-(3-carbamoyl-4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46423829
2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazole-4-carboximidamide
CID 82515896
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
2-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole
CID 112690133
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 166212983
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 43016811
2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
CID 18707378
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 25484027

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide (CID 82515938) is 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide is COc1ccc(-c2nc(C(N)=S)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide?
The InChIKey is RCTCQCMQNVJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-15-9-4-3-7(5-10(9)16-2)12-14-8(6-18-12)11(13)17/h3-6H,1-2H3,(H2,13,17).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide?
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide has a molecular weight of 280.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 82515938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).