1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea

C21H19N3O2S — CID 7934021

IUPAC1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-18-12-10-17(11-13-18)23-21(27)24-22-15-16-6-5-9-20(14-16)26-19-7-3-2-4-8-19/h2-15H,1H3,(H2,23,24,27)/b22-15-
InChIKeyUSMDWQUMDXRZRX-JCMHNJIXSA-N
MW377.47 g/mol
LogP4.81
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea

1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 7934021) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
PubChem CID7934021
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C21H19N3O2S/c1-25-18-12-10-17(11-13-18)23-21(27)24-22-15-16-6-5-9-20(14-16)26-19-7-3-2-4-8-19/h2-15H,1H3,(H2,23,24,27)/b22-15-
InChIKeyUSMDWQUMDXRZRX-JCMHNJIXSA-N
XLogP4.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.81
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-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(E)-(2-fluoro-4-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 155814194
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea (CID 7934021) is 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C\c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is USMDWQUMDXRZRX-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-25-18-12-10-17(11-13-18)23-21(27)24-22-15-16-6-5-9-20(14-16)26-19-7-3-2-4-8-19/h2-15H,1H3,(H2,23,24,27)/b22-15-.
What are the key properties of 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea?
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea has a molecular weight of 377.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7934021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).