1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea

C21H29N3O3S — CID 3338840

IUPAC1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H29N3O3S/c1-25-16-7-18(26-2)17(19(8-16)27-3)12-22-24-20(28)23-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,12-15H,4-6,9-11H2,1-3H3,(H2,23,24,28)
InChIKeyGFBXWYIOGHEYJI-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.48
Rot. Bonds6

About 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea

1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 3338840) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID3338840
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H29N3O3S/c1-25-16-7-18(26-2)17(19(8-16)27-3)12-22-24-20(28)23-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,12-15H,4-6,9-11H2,1-3H3,(H2,23,24,28)
InChIKeyGFBXWYIOGHEYJI-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.48
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-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea (CID 3338840) is 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(OC)c(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is GFBXWYIOGHEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-25-16-7-18(26-2)17(19(8-16)27-3)12-22-24-20(28)23-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,12-15H,4-6,9-11H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 403.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2,4,6-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3338840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).