1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea

C23H36N2S — CID 127068002

IUPAC1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
SMILESCC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36N2S/c1-14(22-8-15-2-16(9-22)4-17(3-15)10-22)24-21(26)25-23-11-18-5-19(12-23)7-20(6-18)13-23/h14-20H,2-13H2,1H3,(H2,24,25,26)
InChIKeyOSZNIHVVLHAJSC-UHFFFAOYSA-N
MW372.62 g/mol
LogP5.02
Rot. Bonds3

About 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea

1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea (PubChem CID 127068002) has the molecular formula C23H36N2S and a molecular weight of 372.62 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
PubChem CID127068002
Molecular FormulaC23H36N2S
Molecular Weight372.62 g/mol
Exact Mass372.26
IUPAC Name1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
SMILESCC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36N2S/c1-14(22-8-15-2-16(9-22)4-17(3-15)10-22)24-21(26)25-23-11-18-5-19(12-23)7-20(6-18)13-23/h14-20H,2-13H2,1H3,(H2,24,25,26)
InChIKeyOSZNIHVVLHAJSC-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea
CID 5105624
1-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpiperidin-4-yl)thiourea
CID 97019140
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8614552
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 40950737
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea (CID 127068002) is 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea is CC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea?
The InChIKey is OSZNIHVVLHAJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2S/c1-14(22-8-15-2-16(9-22)4-17(3-15)10-22)24-21(26)25-23-11-18-5-19(12-23)7-20(6-18)13-23/h14-20H,2-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea?
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea has a molecular weight of 372.62 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea is sourced from PubChem (CID 127068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).