1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea

C18H15N3O2S — CID 17380362

IUPAC1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea
SMILESCc1ccc(NC(=S)Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O2S/c1-12-9-10-16(17(11-12)21(22)23)20-18(24)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,19,20,24)
InChIKeyWFENPZSRNMXSHH-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.87
Rot. Bonds3

About 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea

1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea (PubChem CID 17380362) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea
PubChem CID17380362
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea
SMILESCc1ccc(NC(=S)Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O2S/c1-12-9-10-16(17(11-12)21(22)23)20-18(24)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,19,20,24)
InChIKeyWFENPZSRNMXSHH-UHFFFAOYSA-N
XLogP4.87
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
3-hydroxy-N-(4-methyl-2-nitrophenyl)naphthalene-2-carboxamide
CID 598391
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
2-[methyl(naphthalen-2-yl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 31479768
1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea (CID 17380362) is 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea is Cc1ccc(NC(=S)Nc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea?
The InChIKey is WFENPZSRNMXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12-9-10-16(17(11-12)21(22)23)20-18(24)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,19,20,24).
What are the key properties of 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea?
1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea has a molecular weight of 337.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 17380362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).