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

C15H24N2S — CID 8744200

IUPAC1-(1-adamantylmethyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2S/c1-2-3-16-14(18)17-10-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,1,3-10H2,(H2,16,17,18)
InChIKeyUIVMRSJTEKQLFI-UHFFFAOYSA-N
MW264.44 g/mol
LogP2.85
Rot. Bonds4

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

1-(1-adamantylmethyl)-3-prop-2-enylthiourea (PubChem CID 8744200) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-prop-2-enylthiourea
PubChem CID8744200
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name1-(1-adamantylmethyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2S/c1-2-3-16-14(18)17-10-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,1,3-10H2,(H2,16,17,18)
InChIKeyUIVMRSJTEKQLFI-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 52.85
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-adamantylmethyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-prop-2-enylthiourea (CID 8744200) is 1-(1-adamantylmethyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-prop-2-enylthiourea is C=CCNC(=S)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-prop-2-enylthiourea?
The InChIKey is UIVMRSJTEKQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-2-3-16-14(18)17-10-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,1,3-10H2,(H2,16,17,18).
What are the key properties of 1-(1-adamantylmethyl)-3-prop-2-enylthiourea?
1-(1-adamantylmethyl)-3-prop-2-enylthiourea has a molecular weight of 264.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 8744200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).