4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

C13H14N2OS2 — CID 82425986

IUPAC4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCc1cccc(OCc2nc(C)c(C(N)=S)s2)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-3-5-10(6-8)16-7-11-15-9(2)12(18-11)13(14)17/h3-6H,7H2,1-2H3,(H2,14,17)
InChIKeyNBXSISMDIQCDQE-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.97
Rot. Bonds4

About 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82425986) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
PubChem CID82425986
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCc1cccc(OCc2nc(C)c(C(N)=S)s2)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-3-5-10(6-8)16-7-11-15-9(2)12(18-11)13(14)17/h3-6H,7H2,1-2H3,(H2,14,17)
InChIKeyNBXSISMDIQCDQE-UHFFFAOYSA-N
XLogP2.97
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.97
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

N-cyclopropyl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 16957722
N-cycloheptyl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612936
N-butan-2-yl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 23612943
ethyl 4-methyl-2-[[4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 46741125
1-[4-ethyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428830
N-(2-fluorophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741091
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741122
2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427335
ethyl 2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263563
4-methyl-2-[(3-methylphenoxy)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 46741080
N-(2,5-dimethoxyphenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741085
4-methyl-2-[(3-methylphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 46741096

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (CID 82425986) is 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is Cc1cccc(OCc2nc(C)c(C(N)=S)s2)c1.
What is the InChIKey of 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is NBXSISMDIQCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8-4-3-5-10(6-8)16-7-11-15-9(2)12(18-11)13(14)17/h3-6H,7H2,1-2H3,(H2,14,17).
What are the key properties of 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 278.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82425986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).