2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide

C22H25N7OS — CID 153488278

IUPAC2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
SMILESCC(C)C(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C22H25N7OS/c1-18(2)21(31)26-20-8-6-19(7-9-20)16-30-17-22(27-13-3-10-23-27,28-14-4-11-24-28)29-15-5-12-25-29/h3-15,18H,16-17H2,1-2H3,(H,26,31)
InChIKeyBOFNDQLHSSTHMC-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.60
Rot. Bonds9

About 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide

2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (PubChem CID 153488278) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
PubChem CID153488278
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
SMILESCC(C)C(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C22H25N7OS/c1-18(2)21(31)26-20-8-6-19(7-9-20)16-30-17-22(27-13-3-10-23-27,28-14-4-11-24-28)29-15-5-12-25-29/h3-15,18H,16-17H2,1-2H3,(H,26,31)
InChIKeyBOFNDQLHSSTHMC-UHFFFAOYSA-N
XLogP3.60
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 12057030
1-[2-[(4-tert-butylphenyl)methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
CID 101245088
2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide
CID 47054929
(2R)-2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide
CID 94441337
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
3,3-difluoro-4-phenylmethoxy-1-pyrazol-1-ylbutan-2-ol
CID 175133057
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 17283784
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073
N-(4-methylphenyl)pyrazole-1-carbothioamide
CID 146506927
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856425
2-(4-acetamidophenyl)-N-[(2S)-1-imidazol-1-ylpropan-2-yl]acetamide
CID 94024335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
The IUPAC name of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (CID 153488278) is 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.
What is the SMILES notation for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
The canonical SMILES for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide is CC(C)C(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
The InChIKey is BOFNDQLHSSTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-18(2)21(31)26-20-8-6-19(7-9-20)16-30-17-22(27-13-3-10-23-27,28-14-4-11-24-28)29-15-5-12-25-29/h3-15,18H,16-17H2,1-2H3,(H,26,31).
What are the key properties of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?
2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide has a molecular weight of 435.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide is sourced from PubChem (CID 153488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).