3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea

C20H18ClN3O3S — CID 9284049

IUPAC3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
SMILESCOc1ccc2cc(CN(C)C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2c1
InChIInChI=1S/C20H18ClN3O3S/c1-23(20(28)22-19-11-16(24(25)26)6-8-18(19)21)12-13-3-4-15-10-17(27-2)7-5-14(15)9-13/h3-11H,12H2,1-2H3,(H,22,28)
InChIKeyCGPVZTPQRWDWAT-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.24
Rot. Bonds5

About 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea

3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea (PubChem CID 9284049) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
PubChem CID9284049
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
SMILESCOc1ccc2cc(CN(C)C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2c1
InChIInChI=1S/C20H18ClN3O3S/c1-23(20(28)22-19-11-16(24(25)26)6-8-18(19)21)12-13-3-4-15-10-17(27-2)7-5-14(15)9-13/h3-11H,12H2,1-2H3,(H,22,28)
InChIKeyCGPVZTPQRWDWAT-UHFFFAOYSA-N
XLogP5.24
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-nitrobenzamide
CID 8857208
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20660513
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563878
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-prop-2-enylthiourea
CID 9284034
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea (CID 9284049) is 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea is COc1ccc2cc(CN(C)C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2c1.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea?
The InChIKey is CGPVZTPQRWDWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-23(20(28)22-19-11-16(24(25)26)6-8-18(19)21)12-13-3-4-15-10-17(27-2)7-5-14(15)9-13/h3-11H,12H2,1-2H3,(H,22,28).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea?
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea has a molecular weight of 415.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 9284049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).