1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea

C24H21N3S — CID 4561308

IUPAC1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=Cc2c3ccccc3cc3ccccc23)c(C)c1
InChIInChI=1S/C24H21N3S/c1-16-11-12-23(17(2)13-16)26-24(28)27-25-15-22-20-9-5-3-7-18(20)14-19-8-4-6-10-21(19)22/h3-15H,1-2H3,(H2,26,27,28)
InChIKeyUEJQYLKKOWPEPJ-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.93
Rot. Bonds3

About 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea

1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea (PubChem CID 4561308) has the molecular formula C24H21N3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
PubChem CID4561308
Molecular FormulaC24H21N3S
Molecular Weight383.52 g/mol
Exact Mass383.15
IUPAC Name1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=Cc2c3ccccc3cc3ccccc23)c(C)c1
InChIInChI=1S/C24H21N3S/c1-16-11-12-23(17(2)13-16)26-24(28)27-25-15-22-20-9-5-3-7-18(20)14-19-8-4-6-10-21(19)22/h3-15H,1-2H3,(H2,26,27,28)
InChIKeyUEJQYLKKOWPEPJ-UHFFFAOYSA-N
XLogP5.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
1-(2,4-dimethylphenyl)-3-(quinolin-6-ylmethylideneamino)thiourea
CID 2424034
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea (CID 4561308) is 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NN=Cc2c3ccccc3cc3ccccc23)c(C)c1.
What is the InChIKey of 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is UEJQYLKKOWPEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3S/c1-16-11-12-23(17(2)13-16)26-24(28)27-25-15-22-20-9-5-3-7-18(20)14-19-8-4-6-10-21(19)22/h3-15H,1-2H3,(H2,26,27,28).
What are the key properties of 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea?
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 383.52 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 4561308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).