1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea

C20H35N3OS — CID 4969312

IUPAC1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCC(NC(=S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35N3OS/c1-15(20-12-16-9-17(13-20)11-18(10-16)14-20)22-19(25)21-3-2-4-23-5-7-24-8-6-23/h15-18H,2-14H2,1H3,(H2,21,22,25)
InChIKeyJSDXAZIHPHAWBH-UHFFFAOYSA-N
MW365.59 g/mol
LogP2.78
Rot. Bonds6

About 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4969312) has the molecular formula C20H35N3OS and a molecular weight of 365.59 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4969312
Molecular FormulaC20H35N3OS
Molecular Weight365.59 g/mol
Exact Mass365.25
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCC(NC(=S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35N3OS/c1-15(20-12-16-9-17(13-20)11-18(10-16)14-20)22-19(25)21-3-2-4-23-5-7-24-8-6-23/h15-18H,2-14H2,1H3,(H2,21,22,25)
InChIKeyJSDXAZIHPHAWBH-UHFFFAOYSA-N
XLogP2.78
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 4969312) is 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea is CC(NC(=S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is JSDXAZIHPHAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3OS/c1-15(20-12-16-9-17(13-20)11-18(10-16)14-20)22-19(25)21-3-2-4-23-5-7-24-8-6-23/h15-18H,2-14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 365.59 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).