1-(1-adamantyl)-3-prop-2-enylthiourea

C14H22N2S — CID 2827999

IUPAC1-(1-adamantyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22N2S/c1-2-3-15-13(17)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2,(H2,15,16,17)
InChIKeyHLNJIDTYNQWAPT-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.61
Rot. Bonds3

About 1-(1-adamantyl)-3-prop-2-enylthiourea

1-(1-adamantyl)-3-prop-2-enylthiourea (PubChem CID 2827999) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-prop-2-enylthiourea
PubChem CID2827999
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(1-adamantyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22N2S/c1-2-3-15-13(17)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2,(H2,15,16,17)
InChIKeyHLNJIDTYNQWAPT-UHFFFAOYSA-N
XLogP2.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-prop-2-enylthiourea (CID 2827999) is 1-(1-adamantyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-prop-2-enylthiourea is C=CCNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-prop-2-enylthiourea?
The InChIKey is HLNJIDTYNQWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-2-3-15-13(17)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2,(H2,15,16,17).
What are the key properties of 1-(1-adamantyl)-3-prop-2-enylthiourea?
1-(1-adamantyl)-3-prop-2-enylthiourea has a molecular weight of 250.41 g/mol, XLogP of 2.61, 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-prop-2-enylthiourea is sourced from PubChem (CID 2827999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).