1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea

C21H19Cl2N3OS — CID 3938363

IUPAC1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28)
InChIKeyXVVZYMXLVVEWFE-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.54
Rot. Bonds6

About 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea

1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 3938363) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID3938363
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC Name1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28)
InChIKeyXVVZYMXLVVEWFE-UHFFFAOYSA-N
XLogP5.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.54
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)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
CID 3548959
1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375763
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
N'-[(Z)-[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-ethyloxamide
CID 8931011
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (CID 3938363) is 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is XVVZYMXLVVEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28).
What are the key properties of 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 432.38 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3938363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).