1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

C21H26N4O6S — CID 6899594

IUPAC1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O6S/c1-26-15-7-13(8-16(27-2)19(15)30-5)11-22-24-21(32)25-23-12-14-9-17(28-3)20(31-6)18(10-14)29-4/h7-12H,1-6H3,(H2,24,25,32)/b22-11+,23-12+
InChIKeyFVDYLAUVYKMISU-LCHFAGMQSA-N
MW462.53 g/mol
LogP2.57
Rot. Bonds10

About 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6899594) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID6899594
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O6S/c1-26-15-7-13(8-16(27-2)19(15)30-5)11-22-24-21(32)25-23-12-14-9-17(28-3)20(31-6)18(10-14)29-4/h7-12H,1-6H3,(H2,24,25,32)/b22-11+,23-12+
InChIKeyFVDYLAUVYKMISU-LCHFAGMQSA-N
XLogP2.57
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 6899594) is 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is FVDYLAUVYKMISU-LCHFAGMQSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-26-15-7-13(8-16(27-2)19(15)30-5)11-22-24-21(32)25-23-12-14-9-17(28-3)20(31-6)18(10-14)29-4/h7-12H,1-6H3,(H2,24,25,32)/b22-11+,23-12+.
What are the key properties of 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 462.53 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6899594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).