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

C25H30N4O2S — CID 22782589

IUPAC3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1
InChIInChI=1S/C25H30N4O2S/c1-5-6-14-31-22-9-7-8-20(16-22)24(30)27-25(32)26-21-12-10-19(11-13-21)15-23-17(2)28-29(4)18(23)3/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,30,32)
InChIKeyMHVNBMFHLSEPSA-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.93
Rot. Bonds8

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

3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 22782589) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
PubChem CID22782589
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1
InChIInChI=1S/C25H30N4O2S/c1-5-6-14-31-22-9-7-8-20(16-22)24(30)27-25(32)26-21-12-10-19(11-13-21)15-23-17(2)28-29(4)18(23)3/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,30,32)
InChIKeyMHVNBMFHLSEPSA-UHFFFAOYSA-N
XLogP4.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
CID 19630327
3-propan-2-yloxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629323
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide (CID 22782589) is 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)c1.
What is the InChIKey of 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
The InChIKey is MHVNBMFHLSEPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-5-6-14-31-22-9-7-8-20(16-22)24(30)27-25(32)26-21-12-10-19(11-13-21)15-23-17(2)28-29(4)18(23)3/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,30,32).
What are the key properties of 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 450.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 22782589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).