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

C16H28N2S — CID 17270689

IUPAC1-[1-(1-adamantyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeySPEWZKLURPDGPD-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.47
Rot. Bonds4

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

1-[1-(1-adamantyl)ethyl]-3-propylthiourea (PubChem CID 17270689) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-propylthiourea
PubChem CID17270689
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeySPEWZKLURPDGPD-UHFFFAOYSA-N
XLogP3.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.47
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-(1-adamantyl)ethyl]-3-propylthiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-propylthiourea (CID 17270689) is 1-[1-(1-adamantyl)ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-propylthiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-propylthiourea is CCCNC(=S)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-propylthiourea?
The InChIKey is SPEWZKLURPDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-propylthiourea?
1-[1-(1-adamantyl)ethyl]-3-propylthiourea has a molecular weight of 280.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-propylthiourea is sourced from PubChem (CID 17270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).