1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea

C25H29N3OS — CID 155923399

IUPAC1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C25H29N3OS/c1-29-23-4-2-3-22(12-23)27-24(30)28-26-16-17-5-7-21(8-6-17)25-13-18-9-19(14-25)11-20(10-18)15-25/h2-8,12,16,18-20H,9-11,13-15H2,1H3,(H2,27,28,30)
InChIKeyFRVZMYNIINNBIU-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.48
Rot. Bonds5

About 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea

1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 155923399) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
PubChem CID155923399
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C25H29N3OS/c1-29-23-4-2-3-22(12-23)27-24(30)28-26-16-17-5-7-21(8-6-17)25-13-18-9-19(14-25)11-20(10-18)15-25/h2-8,12,16,18-20H,9-11,13-15H2,1H3,(H2,27,28,30)
InChIKeyFRVZMYNIINNBIU-UHFFFAOYSA-N
XLogP5.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.48
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

1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 136773530
1-[(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 2367884

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea (CID 155923399) is 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NN=Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is FRVZMYNIINNBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-29-23-4-2-3-22(12-23)27-24(30)28-26-16-17-5-7-21(8-6-17)25-13-18-9-19(14-25)11-20(10-18)15-25/h2-8,12,16,18-20H,9-11,13-15H2,1H3,(H2,27,28,30).
What are the key properties of 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea?
1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 419.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 155923399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).