1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea

C22H26N4O2S — CID 7956155

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26N4O2S/c1-22(2)16-8-6-7-9-17(16)26(3)20(22)12-13-23-25-21(29)24-15-10-11-18(27-4)19(14-15)28-5/h6-14H,1-5H3,(H2,24,25,29)/b20-12+,23-13-
InChIKeyPJMGDELTAWPDHV-WUPJPBJUSA-N
MW410.54 g/mol
LogP4.29
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea (PubChem CID 7956155) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea
PubChem CID7956155
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26N4O2S/c1-22(2)16-8-6-7-9-17(16)26(3)20(22)12-13-23-25-21(29)24-15-10-11-18(27-4)19(14-15)28-5/h6-14H,1-5H3,(H2,24,25,29)/b20-12+,23-13-
InChIKeyPJMGDELTAWPDHV-WUPJPBJUSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea (CID 7956155) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea is COc1ccc(NC(=S)N/N=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea?
The InChIKey is PJMGDELTAWPDHV-WUPJPBJUSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(2)16-8-6-7-9-17(16)26(3)20(22)12-13-23-25-21(29)24-15-10-11-18(27-4)19(14-15)28-5/h6-14H,1-5H3,(H2,24,25,29)/b20-12+,23-13-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea has a molecular weight of 410.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea is sourced from PubChem (CID 7956155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).