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

C18H16N6O2S — CID 1103535

IUPACN-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C18H16N6O2S/c1-11(25)20-13-7-9-14(10-8-13)21-22-16-15(12-5-3-2-4-6-12)23-24(17(16)26)18(19)27/h2-10,23H,1H3,(H2,19,27)(H,20,25)/b22-21+
InChIKeyMNPAHNSEXAFXGS-QURGRASLSA-N
MW380.43 g/mol
LogP3.31
Rot. Bonds4

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

N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide (PubChem CID 1103535) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
PubChem CID1103535
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C18H16N6O2S/c1-11(25)20-13-7-9-14(10-8-13)21-22-16-15(12-5-3-2-4-6-12)23-24(17(16)26)18(19)27/h2-10,23H,1H3,(H2,19,27)(H,20,25)/b22-21+
InChIKeyMNPAHNSEXAFXGS-QURGRASLSA-N
XLogP3.31
TPSA117.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,5-bis(4-chlorophenyl)-3-oxo-4-phenyldiazenyl-1H-pyrazole-2-carboxamide
CID 135870046
5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3897394
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
CID 166597262
N-[4-[[5-methyl-3-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 155418136
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 687000
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
N-(4-phenylphenyl)acetamide
CID 19998
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide (CID 1103535) is N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(C(N)=S)c2=O)cc1.
What is the InChIKey of N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
The InChIKey is MNPAHNSEXAFXGS-QURGRASLSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-11(25)20-13-7-9-14(10-8-13)21-22-16-15(12-5-3-2-4-6-12)23-24(17(16)26)18(19)27/h2-10,23H,1H3,(H2,19,27)(H,20,25)/b22-21+.
What are the key properties of N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide?
N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide has a molecular weight of 380.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 1103535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).