1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea

C13H15N5O3S — CID 17283697

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccnn1C
InChIInChI=1S/C13H15N5O3S/c1-17-10(5-6-15-17)8-14-13(22)16-11-4-3-9(18(19)20)7-12(11)21-2/h3-7H,8H2,1-2H3,(H2,14,16,22)
InChIKeyWQIHHTQFAYKZOB-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.82
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 17283697) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
PubChem CID17283697
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccnn1C
InChIInChI=1S/C13H15N5O3S/c1-17-10(5-6-15-17)8-14-13(22)16-11-4-3-9(18(19)20)7-12(11)21-2/h3-7H,8H2,1-2H3,(H2,14,16,22)
InChIKeyWQIHHTQFAYKZOB-UHFFFAOYSA-N
XLogP1.82
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.82
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

1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 2955309
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 17066743
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302524
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea (CID 17283697) is 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccnn1C.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is WQIHHTQFAYKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-17-10(5-6-15-17)8-14-13(22)16-11-4-3-9(18(19)20)7-12(11)21-2/h3-7H,8H2,1-2H3,(H2,14,16,22).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 321.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 17283697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).