1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea

C19H19N3OS — CID 6906755

IUPAC1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H19N3OS/c1-23-11-10-20-19(24)22-21-13-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-9,12-13H,10-11H2,1H3,(H2,20,22,24)/b21-13+
InChIKeyLSQJOTMPWZJCFX-FYJGNVAPSA-N
MW337.45 g/mol
LogP3.44
Rot. Bonds5

About 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 6906755) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID6906755
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H19N3OS/c1-23-11-10-20-19(24)22-21-13-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-9,12-13H,10-11H2,1H3,(H2,20,22,24)/b21-13+
InChIKeyLSQJOTMPWZJCFX-FYJGNVAPSA-N
XLogP3.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea (CID 6906755) is 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is LSQJOTMPWZJCFX-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-23-11-10-20-19(24)22-21-13-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-9,12-13H,10-11H2,1H3,(H2,20,22,24)/b21-13+.
What are the key properties of 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 337.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 6906755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).