1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea

C23H27N5OS — CID 6021261

IUPAC1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C1/C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C23H27N5OS/c1-29-20-10-6-5-9-19(20)24-22(30)26-25-21-17-13-27-11-12-28(14-17)16-23(21,15-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H2,24,26,30)/b25-21-
InChIKeyOZQRHBJZLVHTBP-DAFNUICNSA-N
MW421.57 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea

1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea (PubChem CID 6021261) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea
PubChem CID6021261
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C1/C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C23H27N5OS/c1-29-20-10-6-5-9-19(20)24-22(30)26-25-21-17-13-27-11-12-28(14-17)16-23(21,15-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H2,24,26,30)/b25-21-
InChIKeyOZQRHBJZLVHTBP-DAFNUICNSA-N
XLogP2.54
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.54
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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea (CID 6021261) is 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea is COc1ccccc1NC(=S)N/N=C1/C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea?
The InChIKey is OZQRHBJZLVHTBP-DAFNUICNSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-29-20-10-6-5-9-19(20)24-22(30)26-25-21-17-13-27-11-12-28(14-17)16-23(21,15-27)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H2,24,26,30)/b25-21-.
What are the key properties of 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea?
1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea has a molecular weight of 421.57 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea is sourced from PubChem (CID 6021261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).