N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide

C14H14N4O2S — CID 5235194

IUPACN-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
SMILESCC(=O)NC(=S)N=Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H14N4O2S/c1-9-12(8-15-14(21)16-10(2)19)13(20)18(17-9)11-6-4-3-5-7-11/h3-8,17H,1-2H3,(H,16,19,21)
InChIKeyRYMLJIJIOPBMAC-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.31
Rot. Bonds2

About N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide

N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide (PubChem CID 5235194) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
PubChem CID5235194
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
SMILESCC(=O)NC(=S)N=Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H14N4O2S/c1-9-12(8-15-14(21)16-10(2)19)13(20)18(17-9)11-6-4-3-5-7-11/h3-8,17H,1-2H3,(H,16,19,21)
InChIKeyRYMLJIJIOPBMAC-UHFFFAOYSA-N
XLogP1.31
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
CID 137073798
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
3-benzyl-1-methyl-1-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 135699043
3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 5212741
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide?
The IUPAC name of N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide (CID 5235194) is N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide.
What is the SMILES notation for N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide?
The canonical SMILES for N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide is CC(=O)NC(=S)N=Cc1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide?
The InChIKey is RYMLJIJIOPBMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-9-12(8-15-14(21)16-10(2)19)13(20)18(17-9)11-6-4-3-5-7-11/h3-8,17H,1-2H3,(H,16,19,21).
What are the key properties of N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide?
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide has a molecular weight of 302.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide is sourced from PubChem (CID 5235194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).