N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide

C22H24N4OS — CID 89975107

IUPACN-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide
SMILESCCCC1=CC=C(C=C1)C2=C(C(=NN2C)/C(=N/NC(=S)C3=CC=CC=C3)/C)O
InChIInChI=1S/C22H24N4OS/c1-4-8-16-11-13-17(14-12-16)20-21(27)19(25-26(20)3)15(2)23-24-22(28)18-9-6-5-7-10-18/h5-7,9-14,27H,4,8H2,1-3H3,(H,24,28)/b23-15+
InChIKeySNQVOPQAIWWBFM-HZHRSRAPSA-N
MW392.50 g/mol
LogP4.90
Rot. Bonds6

About N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide

N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide (PubChem CID 89975107) has the molecular formula C22H24N4OS and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide
PubChem CID89975107
Molecular FormulaC22H24N4OS
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC NameN-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide
SMILESCCCC1=CC=C(C=C1)C2=C(C(=NN2C)/C(=N/NC(=S)C3=CC=CC=C3)/C)O
InChIInChI=1S/C22H24N4OS/c1-4-8-16-11-13-17(14-12-16)20-21(27)19(25-26(20)3)15(2)23-24-22(28)18-9-6-5-7-10-18/h5-7,9-14,27H,4,8H2,1-3H3,(H,24,28)/b23-15+
InChIKeySNQVOPQAIWWBFM-HZHRSRAPSA-N
XLogP4.90
TPSA94.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity541

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide?
The IUPAC name of N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide (CID 89975107) is N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide.
What is the SMILES notation for N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide?
The canonical SMILES for N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide is CCCC1=CC=C(C=C1)C2=C(C(=NN2C)/C(=N/NC(=S)C3=CC=CC=C3)/C)O.
What is the InChIKey of N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide?
The InChIKey is SNQVOPQAIWWBFM-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-4-8-16-11-13-17(14-12-16)20-21(27)19(25-26(20)3)15(2)23-24-22(28)18-9-6-5-7-10-18/h5-7,9-14,27H,4,8H2,1-3H3,(H,24,28)/b23-15+.
What are the key properties of N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide?
N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide has a molecular weight of 392.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-hydroxy-1-methyl-5-(4-propylphenyl)pyrazol-3-yl]ethylideneamino]benzenecarbothioamide is sourced from PubChem (CID 89975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).