2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide

C16H24N2OS — CID 3500491

IUPAC2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2OS/c1-2-3-17-15(20)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h2,11-13H,1,3-10H2,(H2,17,18,19,20)
InChIKeyCNASXWAJHVLBFG-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.77
Rot. Bonds4

About 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide

2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide (PubChem CID 3500491) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide
PubChem CID3500491
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2OS/c1-2-3-17-15(20)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h2,11-13H,1,3-10H2,(H2,17,18,19,20)
InChIKeyCNASXWAJHVLBFG-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide (CID 3500491) is 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide is C=CCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The InChIKey is CNASXWAJHVLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-17-15(20)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h2,11-13H,1,3-10H2,(H2,17,18,19,20).
What are the key properties of 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide?
2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide has a molecular weight of 292.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide is sourced from PubChem (CID 3500491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).