1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea

C18H22N4O2S — CID 4642225

IUPAC1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22N4O2S/c23-22(24)16-3-1-12(2-4-16)11-19-21-17(25)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,20,21,25)
InChIKeyXRJIACGEOPYMSL-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.36
Rot. Bonds4

About 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea

1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 4642225) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
PubChem CID4642225
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22N4O2S/c23-22(24)16-3-1-12(2-4-16)11-19-21-17(25)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,20,21,25)
InChIKeyXRJIACGEOPYMSL-UHFFFAOYSA-N
XLogP3.36
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 11859543
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide
CID 56693486
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea (CID 4642225) is 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is XRJIACGEOPYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-22(24)16-3-1-12(2-4-16)11-19-21-17(25)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,20,21,25).
What are the key properties of 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 358.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 4642225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).