1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea

C14H16N6O3S — CID 22305999

IUPAC1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
SMILESCCN(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C(N)=S
InChIInChI=1S/C14H16N6O3S/c1-2-19(14(15)24)17-13(21)11-5-3-10(4-6-11)8-18-9-12(7-16-18)20(22)23/h3-7,9H,2,8H2,1H3,(H2,15,24)(H,17,21)
InChIKeyWBXKUTKEAUMIMD-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.05
Rot. Bonds5

About 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea

1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea (PubChem CID 22305999) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
PubChem CID22305999
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
SMILESCCN(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C(N)=S
InChIInChI=1S/C14H16N6O3S/c1-2-19(14(15)24)17-13(21)11-5-3-10(4-6-11)8-18-9-12(7-16-18)20(22)23/h3-7,9H,2,8H2,1H3,(H2,15,24)(H,17,21)
InChIKeyWBXKUTKEAUMIMD-UHFFFAOYSA-N
XLogP1.05
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408910
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396173
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1014836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 3415934
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
CID 4062963

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The IUPAC name of 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea (CID 22305999) is 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea is CCN(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C(N)=S.
What is the InChIKey of 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The InChIKey is WBXKUTKEAUMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-2-19(14(15)24)17-13(21)11-5-3-10(4-6-11)8-18-9-12(7-16-18)20(22)23/h3-7,9H,2,8H2,1H3,(H2,15,24)(H,17,21).
What are the key properties of 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea has a molecular weight of 348.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea is sourced from PubChem (CID 22305999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).