1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea

C27H25N3OS — CID 110339323

IUPAC1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea
SMILESCc1ccccc1COc1ccc2ccccc2c1/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C27H25N3OS/c1-20-9-5-6-13-23(20)19-31-26-16-15-22-12-7-8-14-24(22)25(26)18-29-30-27(32)28-17-21-10-3-2-4-11-21/h2-16,18H,17,19H2,1H3,(H2,28,30,32)/b29-18+
InChIKeyTVIVASFMRRFFGH-RDRPBHBLSA-N
MW439.58 g/mol
LogP5.73
Rot. Bonds7

About 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea

1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea (PubChem CID 110339323) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea
PubChem CID110339323
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea
SMILESCc1ccccc1COc1ccc2ccccc2c1/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C27H25N3OS/c1-20-9-5-6-13-23(20)19-31-26-16-15-22-12-7-8-14-24(22)25(26)18-29-30-27(32)28-17-21-10-3-2-4-11-21/h2-16,18H,17,19H2,1H3,(H2,28,30,32)/b29-18+
InChIKeyTVIVASFMRRFFGH-RDRPBHBLSA-N
XLogP5.73
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.73
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-methyl-3-[(E)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]thiourea
CID 7346399
1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
CID 3548959
(NE)-N-[[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylidene]hydroxylamine
CID 42312904
2-(2,4-dimethylphenyl)-N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 92657960
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
2-(4-bromophenyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]acetamide
CID 19061642
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932181
N'-[(Z)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-propyloxamide
CID 8902463
N-[(E)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylbenzamide
CID 19061178
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea (CID 110339323) is 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea is Cc1ccccc1COc1ccc2ccccc2c1/C=N/NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea?
The InChIKey is TVIVASFMRRFFGH-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-20-9-5-6-13-23(20)19-31-26-16-15-22-12-7-8-14-24(22)25(26)18-29-30-27(32)28-17-21-10-3-2-4-11-21/h2-16,18H,17,19H2,1H3,(H2,28,30,32)/b29-18+.
What are the key properties of 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea has a molecular weight of 439.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 110339323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).