1,3-bis(1-adamantyl)thiourea

C21H32N2S — CID 2831687

IUPAC1,3-bis(1-adamantyl)thiourea
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2S/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChIKeySDCKTNYEQQLVGV-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.39
Rot. Bonds2

About 1,3-bis(1-adamantyl)thiourea

1,3-bis(1-adamantyl)thiourea (PubChem CID 2831687) has the molecular formula C21H32N2S and a molecular weight of 344.57 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)thiourea.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)thiourea
PubChem CID2831687
Molecular FormulaC21H32N2S
Molecular Weight344.57 g/mol
Exact Mass344.23
IUPAC Name1,3-bis(1-adamantyl)thiourea
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2S/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChIKeySDCKTNYEQQLVGV-UHFFFAOYSA-N
XLogP4.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-adamantyl)thiourea?
The IUPAC name of 1,3-bis(1-adamantyl)thiourea (CID 2831687) is 1,3-bis(1-adamantyl)thiourea.
What is the SMILES notation for 1,3-bis(1-adamantyl)thiourea?
The canonical SMILES for 1,3-bis(1-adamantyl)thiourea is S=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-bis(1-adamantyl)thiourea?
The InChIKey is SDCKTNYEQQLVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2S/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24).
What are the key properties of 1,3-bis(1-adamantyl)thiourea?
1,3-bis(1-adamantyl)thiourea has a molecular weight of 344.57 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)thiourea is sourced from PubChem (CID 2831687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).