2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide

C14H16N2O2S2 — CID 82424454

IUPAC2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
SMILESCCCOc1cc(-c2ncc(C(N)=S)s2)ccc1OC
InChIInChI=1S/C14H16N2O2S2/c1-3-6-18-11-7-9(4-5-10(11)17-2)14-16-8-12(20-14)13(15)19/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19)
InChIKeyNNMLDSNHWYEVGC-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.24
Rot. Bonds6

About 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide

2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82424454) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
PubChem CID82424454
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
SMILESCCCOc1cc(-c2ncc(C(N)=S)s2)ccc1OC
InChIInChI=1S/C14H16N2O2S2/c1-3-6-18-11-7-9(4-5-10(11)17-2)14-16-8-12(20-14)13(15)19/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19)
InChIKeyNNMLDSNHWYEVGC-UHFFFAOYSA-N
XLogP3.24
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.24
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

N-[[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82191269
[2-(4-methoxy-3-propoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427260
2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide
CID 82422528
2-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 166218743
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
CID 150906143
2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidin-4-amine
CID 129286646
2-[2-(3-methoxy-4-propoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 82515913
[5-(3-butoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]hydrazine
CID 94775314
5-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]-2-methoxyphenol
CID 61282140
2-(3-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 62497635
O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate
CID 139994195
4-ethyl-2-(3-methoxy-4-propoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82430197

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide (CID 82424454) is 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide is CCCOc1cc(-c2ncc(C(N)=S)s2)ccc1OC.
What is the InChIKey of 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is NNMLDSNHWYEVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-3-6-18-11-7-9(4-5-10(11)17-2)14-16-8-12(20-14)13(15)19/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19).
What are the key properties of 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide?
2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 308.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82424454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).