1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C23H34N3OS+ — CID 8659922

IUPAC1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28)/p+1
InChIKeyZIENLZRQTLOCJW-UHFFFAOYSA-O
MW400.61 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8659922) has the molecular formula C23H34N3OS+ and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8659922
Molecular FormulaC23H34N3OS+
Molecular Weight400.61 g/mol
Exact Mass400.24
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28)/p+1
InChIKeyZIENLZRQTLOCJW-UHFFFAOYSA-O
XLogP2.36
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8014535
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea
CID 9216683
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 7346759

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8659922) is 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is ZIENLZRQTLOCJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33N3OS/c28-22(24-5-6-26-7-9-27-10-8-26)25-21-3-1-20(2-4-21)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H2,24,25,28)/p+1.
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 400.61 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8659922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).