N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide

C15H19N3O2S — CID 134333080

IUPACN-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide
SMILESCOc1ccc(NC(=S)C(C)(C)n2ccnc2)cc1OC
InChIInChI=1S/C15H19N3O2S/c1-15(2,18-8-7-16-10-18)14(21)17-11-5-6-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H,17,21)
InChIKeyNEMHKHMAWFDFKC-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.07
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide

N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide (PubChem CID 134333080) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide
PubChem CID134333080
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide
SMILESCOc1ccc(NC(=S)C(C)(C)n2ccnc2)cc1OC
InChIInChI=1S/C15H19N3O2S/c1-15(2,18-8-7-16-10-18)14(21)17-11-5-6-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H,17,21)
InChIKeyNEMHKHMAWFDFKC-UHFFFAOYSA-N
XLogP3.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.07
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-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
CID 6539199
N-(3-fluoro-4-methoxyphenyl)imidazole-1-carboxamide
CID 81257589
(3,4-dimethoxyphenyl)urea
CID 21197430
3-tert-butyl-N-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 10734263
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
N-(3,4-dimethoxyphenyl)-2-methyltriazole-4-carboxamide
CID 110691494
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
3-amino-N-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 64684929

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide (CID 134333080) is N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide is COc1ccc(NC(=S)C(C)(C)n2ccnc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide?
The InChIKey is NEMHKHMAWFDFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,18-8-7-16-10-18)14(21)17-11-5-6-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H,17,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide?
N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide has a molecular weight of 305.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-imidazol-1-yl-2-methylpropanethioamide is sourced from PubChem (CID 134333080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).