N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

C14H14N6O5S — CID 4509369

IUPACN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C14H14N6O5S/c1-8-6-11(17-16-8)13(22)18-19-14(26)15-12(21)7-25-10-4-2-9(3-5-10)20(23)24/h2-6H,7H2,1H3,(H,16,17)(H,18,22)(H2,15,19,21,26)
InChIKeyZSMGYSHGLBDEJV-UHFFFAOYSA-N
MW378.37 g/mol
LogP0.34
Rot. Bonds5

About N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 4509369) has the molecular formula C14H14N6O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
PubChem CID4509369
Molecular FormulaC14H14N6O5S
Molecular Weight378.37 g/mol
Exact Mass378.07
IUPAC NameN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C14H14N6O5S/c1-8-6-11(17-16-8)13(22)18-19-14(26)15-12(21)7-25-10-4-2-9(3-5-10)20(23)24/h2-6H,7H2,1H3,(H,16,17)(H,18,22)(H2,15,19,21,26)
InChIKeyZSMGYSHGLBDEJV-UHFFFAOYSA-N
XLogP0.34
TPSA151.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N'-[2-(4-tert-butylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide
CID 3321462
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
CID 5089948
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473

Frequently Asked Questions

What is the IUPAC name of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (CID 4509369) is N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is Cc1cc(C(=O)NNC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is ZSMGYSHGLBDEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O5S/c1-8-6-11(17-16-8)13(22)18-19-14(26)15-12(21)7-25-10-4-2-9(3-5-10)20(23)24/h2-6H,7H2,1H3,(H,16,17)(H,18,22)(H2,15,19,21,26).
What are the key properties of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 378.37 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 4509369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).