1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea

C22H23N3O2S — CID 5349905

IUPAC1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C22H23N3O2S/c1-3-23-22(28)25-24-14-16-11-12-20(21(13-16)26-2)27-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-14H,3,15H2,1-2H3,(H2,23,25,28)/b24-14+
InChIKeyUWWXCLOZOOIRTA-ZVHZXABRSA-N
MW393.51 g/mol
LogP4.25
Rot. Bonds7

About 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea

1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea (PubChem CID 5349905) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
PubChem CID5349905
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C22H23N3O2S/c1-3-23-22(28)25-24-14-16-11-12-20(21(13-16)26-2)27-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-14H,3,15H2,1-2H3,(H2,23,25,28)/b24-14+
InChIKeyUWWXCLOZOOIRTA-ZVHZXABRSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methylbenzamide
CID 96885250
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
3,4-dimethoxy-N-[2-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3893797
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 96885263

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea (CID 5349905) is 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is UWWXCLOZOOIRTA-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-23-22(28)25-24-14-16-11-12-20(21(13-16)26-2)27-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-14H,3,15H2,1-2H3,(H2,23,25,28)/b24-14+.
What are the key properties of 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea?
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 393.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5349905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).