1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea

C27H24N4OS — CID 6024444

IUPAC1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1
InChIInChI=1S/C27H24N4OS/c1-32-26-14-8-9-22(19-26)29-27(33)30-28-20-21-15-17-25(18-16-21)31(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20H,1H3,(H2,29,30,33)/b28-20-
InChIKeySPFXARHELDAPLL-RRAHZORUSA-N
MW452.58 g/mol
LogP6.49
Rot. Bonds7

About 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea

1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea (PubChem CID 6024444) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
PubChem CID6024444
Molecular FormulaC27H24N4OS
Molecular Weight452.58 g/mol
Exact Mass452.17
IUPAC Name1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1
InChIInChI=1S/C27H24N4OS/c1-32-26-14-8-9-22(19-26)29-27(33)30-28-20-21-15-17-25(18-16-21)31(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20H,1H3,(H2,29,30,33)/b28-20-
InChIKeySPFXARHELDAPLL-RRAHZORUSA-N
XLogP6.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.49
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-[(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-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 155923399
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea (CID 6024444) is 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea is COc1cccc(NC(=S)N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea?
The InChIKey is SPFXARHELDAPLL-RRAHZORUSA-N. The full InChI is InChI=1S/C27H24N4OS/c1-32-26-14-8-9-22(19-26)29-27(33)30-28-20-21-15-17-25(18-16-21)31(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20H,1H3,(H2,29,30,33)/b28-20-.
What are the key properties of 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea has a molecular weight of 452.58 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6024444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).