1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea

C21H21N3OS — CID 155569972

IUPAC1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C\c1c(OCCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H21N3OS/c1-22-21(26)24-23-15-19-18-10-6-5-9-17(18)11-12-20(19)25-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,22,24,26)/b23-15-
InChIKeyFBBNYSSKXXPTBG-HAHDFKILSA-N
MW363.49 g/mol
LogP3.89
Rot. Bonds6

About 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea

1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea (PubChem CID 155569972) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea
PubChem CID155569972
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C\c1c(OCCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H21N3OS/c1-22-21(26)24-23-15-19-18-10-6-5-9-17(18)11-12-20(19)25-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,22,24,26)/b23-15-
InChIKeyFBBNYSSKXXPTBG-HAHDFKILSA-N
XLogP3.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.89
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'}

Analyze 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-({2-[(2-chlorobenzyl)oxy]naphthalen-1-yl}methylidene)hydrazinecarbothioamide
CID 5499756
[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]thiourea
CID 6875577
4-Methoxy-1-naphthaldehyde thiosemicarbazone
CID 5331531
1-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 5349967
1-(2-methoxyethyl)-3-[(E)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]thiourea
CID 9613462
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2214999
(2E)-2-[2-(naphthalen-1-ylmethoxy)benzylidene]hydrazinecarboxamide
CID 9642160
2-{(E)-1-[2-(Benzyloxy)-1-naphthyl]methylidene}-1-hydrazinecarbothioamide
CID 9617185
1-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6905190
{[(6-Methoxynaphthalen-2-yl)methylidene]amino}thiourea
CID 60639666
[(E)-(6-butoxynaphthalen-2-yl)methylideneamino]thiourea
CID 134130974
[(E)-(6-ethoxynaphthalen-2-yl)methylideneamino]thiourea
CID 134131764

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea (CID 155569972) is 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea is CNC(=S)N/N=C\c1c(OCCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea?
The InChIKey is FBBNYSSKXXPTBG-HAHDFKILSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-22-21(26)24-23-15-19-18-10-6-5-9-17(18)11-12-20(19)25-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H2,22,24,26)/b23-15-.
What are the key properties of 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea?
1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea has a molecular weight of 363.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-[2-(2-phenylethoxy)naphthalen-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 155569972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).