1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea

C20H28N2S — CID 19575095

IUPAC1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2S/c23-19(21-7-6-15-4-2-1-3-5-15)22-14-20-11-16-8-17(12-20)10-18(9-16)13-20/h1-5,16-18H,6-14H2,(H2,21,22,23)
InChIKeyKLHDWVGMODZPDO-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.91
Rot. Bonds5

About 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea

1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea (PubChem CID 19575095) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea
PubChem CID19575095
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2S/c23-19(21-7-6-15-4-2-1-3-5-15)22-14-20-11-16-8-17(12-20)10-18(9-16)13-20/h1-5,16-18H,6-14H2,(H2,21,22,23)
InChIKeyKLHDWVGMODZPDO-UHFFFAOYSA-N
XLogP3.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.91
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-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea (CID 19575095) is 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea?
The InChIKey is KLHDWVGMODZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c23-19(21-7-6-15-4-2-1-3-5-15)22-14-20-11-16-8-17(12-20)10-18(9-16)13-20/h1-5,16-18H,6-14H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea?
1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea has a molecular weight of 328.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19575095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).