1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea

C23H24ClN3O2S — CID 94851338

IUPAC1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCc2cccc3ccccc23)c(OCC)c1
InChIInChI=1S/C23H24ClN3O2S/c1-3-25-23(30)27-26-14-16-12-20(24)22(21(13-16)28-4-2)29-15-18-10-7-9-17-8-5-6-11-19(17)18/h5-14H,3-4,15H2,1-2H3,(H2,25,27,30)/b26-14-
InChIKeyLWWCJEORTONEHV-WGARJPEWSA-N
MW441.98 g/mol
LogP5.29
Rot. Bonds8

About 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 94851338) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID94851338
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)c(OCc2cccc3ccccc23)c(OCC)c1
InChIInChI=1S/C23H24ClN3O2S/c1-3-25-23(30)27-26-14-16-12-20(24)22(21(13-16)28-4-2)29-15-18-10-7-9-17-8-5-6-11-19(17)18/h5-14H,3-4,15H2,1-2H3,(H2,25,27,30)/b26-14-
InChIKeyLWWCJEORTONEHV-WGARJPEWSA-N
XLogP5.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.29
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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
1-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126217219
N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126177873
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
CID 3548959
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (CID 94851338) is 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Cl)c(OCc2cccc3ccccc23)c(OCC)c1.
What is the InChIKey of 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is LWWCJEORTONEHV-WGARJPEWSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-3-25-23(30)27-26-14-16-12-20(24)22(21(13-16)28-4-2)29-15-18-10-7-9-17-8-5-6-11-19(17)18/h5-14H,3-4,15H2,1-2H3,(H2,25,27,30)/b26-14-.
What are the key properties of 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 441.98 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 94851338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).