1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea

C13H15N5O2S — CID 19326850

IUPAC1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C13H15N5O2S/c1-9-7-12(17(2)16-9)8-14-13(21)15-10-3-5-11(6-4-10)18(19)20/h3-7H,8H2,1-2H3,(H2,14,15,21)
InChIKeyJCWUGCDBXYRKKA-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea

1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 19326850) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID19326850
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C13H15N5O2S/c1-9-7-12(17(2)16-9)8-14-13(21)15-10-3-5-11(6-4-10)18(19)20/h3-7H,8H2,1-2H3,(H2,14,15,21)
InChIKeyJCWUGCDBXYRKKA-UHFFFAOYSA-N
XLogP2.12
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19294436
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
CID 19292730
1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 3261014
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-propylthiourea
CID 19326874
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19292744
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea (CID 19326850) is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea is Cc1cc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is JCWUGCDBXYRKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-9-7-12(17(2)16-9)8-14-13(21)15-10-3-5-11(6-4-10)18(19)20/h3-7H,8H2,1-2H3,(H2,14,15,21).
What are the key properties of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea?
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 305.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19326850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).