1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea

C21H20ClN3OS — CID 3548959

IUPAC1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(OCc2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C21H20ClN3OS/c1-2-23-21(27)25-24-13-18-17-9-5-3-7-15(17)11-12-20(18)26-14-16-8-4-6-10-19(16)22/h3-13H,2,14H2,1H3,(H2,23,25,27)
InChIKeyKVNYTDABTFYAGW-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.89
Rot. Bonds6

About 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea

1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea (PubChem CID 3548959) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
PubChem CID3548959
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(OCc2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C21H20ClN3OS/c1-2-23-21(27)25-24-13-18-17-9-5-3-7-15(17)11-12-20(18)26-14-16-8-4-6-10-19(16)22/h3-13H,2,14H2,1H3,(H2,23,25,27)
InChIKeyKVNYTDABTFYAGW-UHFFFAOYSA-N
XLogP4.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.89
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

[(Z)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]urea
CID 94844311
1-benzyl-3-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]thiourea
CID 110339323
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
N-[(Z)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148458
N-[(Z)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126205540
1-methyl-3-[(E)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]thiourea
CID 7346399
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
N-[(E)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 17384637
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
N-(3-chloro-4-methylphenyl)-1-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methanimine
CID 126210028
N-[(E)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126028085

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea (CID 3548959) is 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1c(OCc2ccccc2Cl)ccc2ccccc12.
What is the InChIKey of 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is KVNYTDABTFYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-2-23-21(27)25-24-13-18-17-9-5-3-7-15(17)11-12-20(18)26-14-16-8-4-6-10-19(16)22/h3-13H,2,14H2,1H3,(H2,23,25,27).
What are the key properties of 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea?
1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 397.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3548959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).