N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C23H25N5O3S — CID 138391760

IUPACN-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1cc(C)n(CC(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)n1
InChIInChI=1S/C23H25N5O3S/c1-16-14-17(2)28(27-16)15-21(29)25-26-23(32)24-22(30)19-8-10-20(11-9-19)31-13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,29)(H2,24,26,30,32)
InChIKeyANTRJRLGWLFDFM-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.46
Rot. Bonds7

About N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 138391760) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID138391760
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1cc(C)n(CC(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)n1
InChIInChI=1S/C23H25N5O3S/c1-16-14-17(2)28(27-16)15-21(29)25-26-23(32)24-22(30)19-8-10-20(11-9-19)31-13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,29)(H2,24,26,30,32)
InChIKeyANTRJRLGWLFDFM-UHFFFAOYSA-N
XLogP2.46
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391738
N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391727
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391754
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[2-(4-phenylmethoxyphenoxy)acetyl]benzohydrazide
CID 167832722
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 138391760) is N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is Cc1cc(C)n(CC(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)n1.
What is the InChIKey of N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is ANTRJRLGWLFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-16-14-17(2)28(27-16)15-21(29)25-26-23(32)24-22(30)19-8-10-20(11-9-19)31-13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,29)(H2,24,26,30,32).
What are the key properties of N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 451.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 138391760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).