1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea

C28H31N3O3S — CID 52918151

IUPAC1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea
SMILESCOc1ccc(C2OC(c3ccc(OC)cc3)C(C)C(=NNC(=S)Nc3ccccc3)C2C)cc1
InChIInChI=1S/C28H31N3O3S/c1-18-25(30-31-28(35)29-22-8-6-5-7-9-22)19(2)27(21-12-16-24(33-4)17-13-21)34-26(18)20-10-14-23(32-3)15-11-20/h5-19,26-27H,1-4H3,(H2,29,31,35)
InChIKeySZGIBRNHGBOMHO-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.13
Rot. Bonds6

About 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea

1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea (PubChem CID 52918151) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea
PubChem CID52918151
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea
SMILESCOc1ccc(C2OC(c3ccc(OC)cc3)C(C)C(=NNC(=S)Nc3ccccc3)C2C)cc1
InChIInChI=1S/C28H31N3O3S/c1-18-25(30-31-28(35)29-22-8-6-5-7-9-22)19(2)27(21-12-16-24(33-4)17-13-21)34-26(18)20-10-14-23(32-3)15-11-20/h5-19,26-27H,1-4H3,(H2,29,31,35)
InChIKeySZGIBRNHGBOMHO-UHFFFAOYSA-N
XLogP6.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934003
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 7934012
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 162665226
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea (CID 52918151) is 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea is COc1ccc(C2OC(c3ccc(OC)cc3)C(C)C(=NNC(=S)Nc3ccccc3)C2C)cc1.
What is the InChIKey of 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea?
The InChIKey is SZGIBRNHGBOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18-25(30-31-28(35)29-22-8-6-5-7-9-22)19(2)27(21-12-16-24(33-4)17-13-21)34-26(18)20-10-14-23(32-3)15-11-20/h5-19,26-27H,1-4H3,(H2,29,31,35).
What are the key properties of 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea?
1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea has a molecular weight of 489.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 52918151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).