3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea

C20H21N5OS — CID 5212741

IUPAC3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C20H21N5OS/c1-15-18(19(26)25(23-15)17-11-7-4-8-12-17)14-22-24(2)20(27)21-13-16-9-5-3-6-10-16/h3-12,14,23H,13H2,1-2H3,(H,21,27)
InChIKeyKGABXBMFQUYBME-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.81
Rot. Bonds5

About 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea

3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea (PubChem CID 5212741) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
PubChem CID5212741
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=NN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C20H21N5OS/c1-15-18(19(26)25(23-15)17-11-7-4-8-12-17)14-22-24(2)20(27)21-13-16-9-5-3-6-10-16/h3-12,14,23H,13H2,1-2H3,(H,21,27)
InChIKeyKGABXBMFQUYBME-UHFFFAOYSA-N
XLogP2.81
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.81
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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Related Compounds

3-benzyl-1-methyl-1-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 135699043
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 5235194
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
CID 9174529
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea (CID 5212741) is 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea is Cc1[nH]n(-c2ccccc2)c(=O)c1C=NN(C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is KGABXBMFQUYBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-15-18(19(26)25(23-15)17-11-7-4-8-12-17)14-22-24(2)20(27)21-13-16-9-5-3-6-10-16/h3-12,14,23H,13H2,1-2H3,(H,21,27).
What are the key properties of 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 379.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 5212741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).