1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

C18H17N5O3S — CID 2955309

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-17-11-15(23(24)25)7-8-16(17)21-18(27)19-12-13-3-5-14(6-4-13)22-10-2-9-20-22/h2-11H,12H2,1H3,(H2,19,21,27)
InChIKeyILJCLWFWSKIIPV-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.28
Rot. Bonds6

About 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (PubChem CID 2955309) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
PubChem CID2955309
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-17-11-15(23(24)25)7-8-16(17)21-18(27)19-12-13-3-5-14(6-4-13)22-10-2-9-20-22/h2-11H,12H2,1H3,(H2,19,21,27)
InChIKeyILJCLWFWSKIIPV-UHFFFAOYSA-N
XLogP3.28
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.28
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-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 17283697
N'-(2-methoxy-4-nitrophenyl)-N-[(4-methylphenyl)methyl]oxamide
CID 108512912
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 17066743
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
1-(2-ethyl-6-methylphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17382753
5-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]furan-2-carboxamide
CID 71941563
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (CID 2955309) is 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The InChIKey is ILJCLWFWSKIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-26-17-11-15(23(24)25)7-8-16(17)21-18(27)19-12-13-3-5-14(6-4-13)22-10-2-9-20-22/h2-11H,12H2,1H3,(H2,19,21,27).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea has a molecular weight of 383.43 g/mol, XLogP of 3.28, 6 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-[(4-pyrazol-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 2955309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).