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

C17H30N3OS+ — CID 8014535

IUPAC1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3OS/c22-16(18-1-2-20-3-5-21-6-4-20)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H2,18,19,22)/p+1
InChIKeyIKZVBWHQVLOHKC-UHFFFAOYSA-O
MW324.51 g/mol
LogP0.33
Rot. Bonds4

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

1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8014535) has the molecular formula C17H30N3OS+ and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8014535
Molecular FormulaC17H30N3OS+
Molecular Weight324.51 g/mol
Exact Mass324.21
IUPAC Name1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3OS/c22-16(18-1-2-20-3-5-21-6-4-20)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H2,18,19,22)/p+1
InChIKeyIKZVBWHQVLOHKC-UHFFFAOYSA-O
XLogP0.33
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 50.33
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-ium-4-ylethyl)thiourea
CID 8659922
1-(1-adamantyl)-3-butylthiourea
CID 2828011
N-(3-morpholin-4-ium-4-ylpropyl)adamantane-1-carboxamide
CID 7302787
2-hydrazinyl-N-(2-morpholin-4-ium-4-ylethyl)-2-oxoacetamide
CID 7405671
(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
CID 7394091
N-[(1R)-1-(1-adamantyl)-2-(2-morpholin-4-ium-4-ylethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 7470935
(1S,2S,4R)-N-(2-morpholin-4-ium-4-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11874328
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(2-morpholin-4-ium-4-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538603
1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 2817295
N-(1-adamantyl)pentanethioamide
CID 132965928
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8014535) is 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is IKZVBWHQVLOHKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N3OS/c22-16(18-1-2-20-3-5-21-6-4-20)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H2,18,19,22)/p+1.
What are the key properties of 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 324.51 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8014535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).