1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea

C20H19N3OS — CID 5331566

IUPAC1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C20H19N3OS/c1-14-6-5-7-16(12-14)22-20(25)23-21-13-15-10-11-19(24-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H2,22,23,25)/b21-13+
InChIKeyZPLCNQGLSHUUHJ-FYJGNVAPSA-N
MW349.46 g/mol
LogP4.48
Rot. Bonds4

About 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 5331566) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID5331566
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C20H19N3OS/c1-14-6-5-7-16(12-14)22-20(25)23-21-13-15-10-11-19(24-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H2,22,23,25)/b21-13+
InChIKeyZPLCNQGLSHUUHJ-FYJGNVAPSA-N
XLogP4.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 5331566) is 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea is COc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)c2ccccc12.
What is the InChIKey of 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is ZPLCNQGLSHUUHJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-6-5-7-16(12-14)22-20(25)23-21-13-15-10-11-19(24-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H2,22,23,25)/b21-13+.
What are the key properties of 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 349.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 5331566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).