4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide

C22H24N4OS — CID 19630327

IUPAC4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1
InChIInChI=1S/C22H24N4OS/c1-14-5-9-18(10-6-14)21(27)24-22(28)23-19-11-7-17(8-12-19)13-20-15(2)25-26(4)16(20)3/h5-12H,13H2,1-4H3,(H2,23,24,27,28)
InChIKeyHGJJQDSPRPCQOU-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.06
Rot. Bonds4

About 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide

4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 19630327) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
PubChem CID19630327
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1
InChIInChI=1S/C22H24N4OS/c1-14-5-9-18(10-6-14)21(27)24-22(28)23-19-11-7-17(8-12-19)13-20-15(2)25-26(4)16(20)3/h5-12H,13H2,1-4H3,(H2,23,24,27,28)
InChIKeyHGJJQDSPRPCQOU-UHFFFAOYSA-N
XLogP4.06
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide 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

3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
CID 22782589
2,2-dimethyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959383
2-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959378
N-(2-aminoethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 84613589
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 22781791
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629363
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
3-propan-2-yloxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629323

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide (CID 19630327) is 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The InChIKey is HGJJQDSPRPCQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-14-5-9-18(10-6-14)21(27)24-22(28)23-19-11-7-17(8-12-19)13-20-15(2)25-26(4)16(20)3/h5-12H,13H2,1-4H3,(H2,23,24,27,28).
What are the key properties of 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 392.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 19630327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).